Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70279 0.7695 1.43491 C -1.09328 1.35484 0.10174 C -2.02304 0.70415 -0.70217 C -2.02378 -0.70216 -0.70297 C -1.09506 -1.35483 0.10035 C -0.70349 -0.77146 1.43399 H 0.28871 1.15874 1.74215 H -0.93369 2.42875 0.00974 H -2.61747 1.25002 -1.42787 H -2.61867 -1.24652 -1.42946 H -0.93601 -2.42864 0.00668 H 0.28781 -1.16195 1.74033 C 2.36129 -0.00071 0.35915 C 0.6282 -0.69975 -0.99686 C 0.62826 0.70112 -0.99563 H 3.40328 -0.00069 0.01235 H 0.36742 -1.41542 -1.75316 H 0.36858 1.41769 -1.75157 H 2.21819 -0.00156 1.44735 O 1.69708 -1.16518 -0.1997 O 1.69763 1.16488 -0.19787 H -1.42145 1.14115 2.19504 H -1.42215 -1.14336 2.19399 Add virtual bond connecting atoms C14 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H19 and H12 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1086 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1101 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1437 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0853 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3906 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.1454 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(7,19) 2.2707 calculate D2E/DX2 analytically ! ! R18 R(12,19) 2.2713 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.4523 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.4123 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0735 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.4125 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8078 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9044 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.931 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.5898 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.5662 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.7643 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.18 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.7983 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 97.2551 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.6814 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 95.6419 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 98.0312 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 117.9409 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 121.1537 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.151 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 117.9469 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.1466 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 121.1531 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.1945 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.6891 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 95.6066 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 114.806 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 97.2183 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 98.0309 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8084 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.5891 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 109.5657 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.9043 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 107.9315 calculate D2E/DX2 analytically ! ! A30 A(12,6,23) 105.7646 calculate D2E/DX2 analytically ! ! A31 A(1,7,19) 122.9965 calculate D2E/DX2 analytically ! ! A32 A(6,12,19) 122.9824 calculate D2E/DX2 analytically ! ! A33 A(16,13,19) 115.8999 calculate D2E/DX2 analytically ! ! A34 A(16,13,20) 108.2049 calculate D2E/DX2 analytically ! ! A35 A(16,13,21) 108.2067 calculate D2E/DX2 analytically ! ! A36 A(19,13,20) 108.7382 calculate D2E/DX2 analytically ! ! A37 A(19,13,21) 108.7421 calculate D2E/DX2 analytically ! ! A38 A(20,13,21) 106.6726 calculate D2E/DX2 analytically ! ! A39 A(5,14,15) 107.7541 calculate D2E/DX2 analytically ! ! A40 A(5,14,17) 87.8 calculate D2E/DX2 analytically ! ! A41 A(5,14,20) 102.6282 calculate D2E/DX2 analytically ! ! A42 A(15,14,17) 131.864 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 109.2094 calculate D2E/DX2 analytically ! ! A44 A(17,14,20) 111.2138 calculate D2E/DX2 analytically ! ! A45 A(2,15,14) 107.78 calculate D2E/DX2 analytically ! ! A46 A(2,15,18) 87.8595 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 102.636 calculate D2E/DX2 analytically ! ! A48 A(14,15,18) 131.8274 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 109.1998 calculate D2E/DX2 analytically ! ! A50 A(18,15,21) 111.2058 calculate D2E/DX2 analytically ! ! A51 A(7,19,12) 61.4529 calculate D2E/DX2 analytically ! ! A52 A(7,19,13) 103.8337 calculate D2E/DX2 analytically ! ! A53 A(12,19,13) 103.8332 calculate D2E/DX2 analytically ! ! A54 A(13,20,14) 107.4022 calculate D2E/DX2 analytically ! ! A55 A(13,21,15) 107.4021 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6415 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.5892 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -67.2343 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 157.5595 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -45.6712 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 56.6837 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -87.5517 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) 69.2176 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 171.5725 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0249 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 123.5143 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -120.2849 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -123.5642 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -0.0251 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 116.1758 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 120.2345 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,12) -116.2264 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) -0.0255 calculate D2E/DX2 analytically ! ! D19 D(2,1,7,19) -98.6274 calculate D2E/DX2 analytically ! ! D20 D(6,1,7,19) 26.5721 calculate D2E/DX2 analytically ! ! D21 D(22,1,7,19) 145.1127 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -35.3091 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 154.6273 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 169.2948 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) -0.7688 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,4) 66.4766 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,9) -103.5869 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,14) 63.1891 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,18) -163.2722 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,21) -52.0137 calculate D2E/DX2 analytically ! ! D31 D(3,2,15,14) -58.2653 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,18) 75.2734 calculate D2E/DX2 analytically ! ! D33 D(3,2,15,21) -173.4681 calculate D2E/DX2 analytically ! ! D34 D(8,2,15,14) 179.61 calculate D2E/DX2 analytically ! ! D35 D(8,2,15,18) -46.8514 calculate D2E/DX2 analytically ! ! D36 D(8,2,15,21) 64.4071 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 0.0169 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -170.1561 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,5) 170.184 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,10) 0.011 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 35.2732 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -169.2479 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,14) -66.4506 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -154.6576 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 0.8212 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,14) 103.6185 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.5961 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -157.5135 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,23) 87.5972 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 169.5565 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.6391 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,23) -69.2502 calculate D2E/DX2 analytically ! ! D53 D(14,5,6,1) 67.2187 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,12) -56.6987 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,23) -171.5881 calculate D2E/DX2 analytically ! ! D56 D(4,5,14,15) 58.2619 calculate D2E/DX2 analytically ! ! D57 D(4,5,14,17) -75.2855 calculate D2E/DX2 analytically ! ! D58 D(4,5,14,20) 173.4616 calculate D2E/DX2 analytically ! ! D59 D(6,5,14,15) -63.1928 calculate D2E/DX2 analytically ! ! D60 D(6,5,14,17) 163.2598 calculate D2E/DX2 analytically ! ! D61 D(6,5,14,20) 52.0068 calculate D2E/DX2 analytically ! ! D62 D(11,5,14,15) -179.6134 calculate D2E/DX2 analytically ! ! D63 D(11,5,14,17) 46.8392 calculate D2E/DX2 analytically ! ! D64 D(11,5,14,20) -64.4138 calculate D2E/DX2 analytically ! ! D65 D(1,6,12,19) -26.5192 calculate D2E/DX2 analytically ! ! D66 D(5,6,12,19) 98.6805 calculate D2E/DX2 analytically ! ! D67 D(23,6,12,19) -145.0589 calculate D2E/DX2 analytically ! ! D68 D(1,7,19,12) -29.1351 calculate D2E/DX2 analytically ! ! D69 D(1,7,19,13) 69.2806 calculate D2E/DX2 analytically ! ! D70 D(6,12,19,7) 29.1109 calculate D2E/DX2 analytically ! ! D71 D(6,12,19,13) -69.3056 calculate D2E/DX2 analytically ! ! D72 D(16,13,19,7) 148.2555 calculate D2E/DX2 analytically ! ! D73 D(16,13,19,12) -148.2461 calculate D2E/DX2 analytically ! ! D74 D(20,13,19,7) -89.6407 calculate D2E/DX2 analytically ! ! D75 D(20,13,19,12) -26.1423 calculate D2E/DX2 analytically ! ! D76 D(21,13,19,7) 26.1462 calculate D2E/DX2 analytically ! ! D77 D(21,13,19,12) 89.6446 calculate D2E/DX2 analytically ! ! D78 D(16,13,20,14) -119.5037 calculate D2E/DX2 analytically ! ! D79 D(19,13,20,14) 113.8327 calculate D2E/DX2 analytically ! ! D80 D(21,13,20,14) -3.2823 calculate D2E/DX2 analytically ! ! D81 D(16,13,21,15) 119.5136 calculate D2E/DX2 analytically ! ! D82 D(19,13,21,15) -113.8189 calculate D2E/DX2 analytically ! ! D83 D(20,13,21,15) 3.2935 calculate D2E/DX2 analytically ! ! D84 D(5,14,15,2) 0.0015 calculate D2E/DX2 analytically ! ! D85 D(5,14,15,18) -103.5523 calculate D2E/DX2 analytically ! ! D86 D(5,14,15,21) 110.7908 calculate D2E/DX2 analytically ! ! D87 D(17,14,15,2) 103.4632 calculate D2E/DX2 analytically ! ! D88 D(17,14,15,18) -0.0907 calculate D2E/DX2 analytically ! ! D89 D(17,14,15,21) -145.7476 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) -110.7704 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,18) 145.6757 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 0.0188 calculate D2E/DX2 analytically ! ! D93 D(5,14,20,13) -112.0774 calculate D2E/DX2 analytically ! ! D94 D(15,14,20,13) 2.0633 calculate D2E/DX2 analytically ! ! D95 D(17,14,20,13) 155.3571 calculate D2E/DX2 analytically ! ! D96 D(2,15,21,13) 112.0767 calculate D2E/DX2 analytically ! ! D97 D(14,15,21,13) -2.0933 calculate D2E/DX2 analytically ! ! D98 D(18,15,21,13) -155.2912 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702791 0.769503 1.434911 2 6 0 -1.093281 1.354835 0.101736 3 6 0 -2.023044 0.704145 -0.702165 4 6 0 -2.023781 -0.702163 -0.702973 5 6 0 -1.095062 -1.354827 0.100347 6 6 0 -0.703486 -0.771461 1.433986 7 1 0 0.288710 1.158735 1.742154 8 1 0 -0.933686 2.428749 0.009743 9 1 0 -2.617466 1.250018 -1.427868 10 1 0 -2.618672 -1.246517 -1.429463 11 1 0 -0.936010 -2.428635 0.006679 12 1 0 0.287809 -1.161945 1.740331 13 6 0 2.361286 -0.000708 0.359149 14 6 0 0.628199 -0.699749 -0.996862 15 6 0 0.628264 0.701123 -0.995632 16 1 0 3.403278 -0.000694 0.012346 17 1 0 0.367416 -1.415416 -1.753156 18 1 0 0.368576 1.417685 -1.751568 19 1 0 2.218194 -0.001563 1.447349 20 8 0 1.697078 -1.165176 -0.199698 21 8 0 1.697625 1.164878 -0.197871 22 1 0 -1.421449 1.141147 2.195036 23 1 0 -1.422148 -1.143362 2.193992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507465 0.000000 3 C 2.512854 1.390724 0.000000 4 C 2.912278 2.396795 1.406308 0.000000 5 C 2.539235 2.709663 2.396777 1.390616 0.000000 6 C 1.540964 2.539284 2.912351 2.512882 1.507395 7 H 1.108591 2.153909 3.394931 3.845673 3.305805 8 H 2.199435 1.089598 2.160503 3.391000 3.788100 9 H 3.477410 2.161901 1.085339 2.165397 3.382066 10 H 3.992440 3.382073 2.165368 1.085359 2.161813 11 H 3.510317 3.787930 3.390931 2.160453 1.089557 12 H 2.192045 3.305538 3.845532 3.394788 2.153853 13 C 3.337523 3.719918 4.565693 4.566066 3.721150 14 C 3.137476 2.896848 3.014441 2.668216 2.145373 15 C 2.771989 2.143659 2.667502 3.014665 2.897922 16 H 4.413241 4.697286 5.518360 5.518760 4.698562 17 H 4.010360 3.639856 3.363245 2.707293 2.361776 18 H 3.423685 2.361295 2.707440 3.364027 3.641243 19 H 3.021068 3.823134 4.806926 4.807190 3.824056 20 O 3.489169 3.771925 4.193583 3.783181 2.814612 21 O 2.929897 2.813362 3.782851 4.194023 3.773188 22 H 1.110125 2.129615 2.991097 3.486983 3.274773 23 H 2.180076 3.275161 3.487418 2.991492 2.129566 6 7 8 9 10 6 C 0.000000 7 H 2.192049 0.000000 8 H 3.510385 2.471525 0.000000 9 H 3.992481 4.301538 2.508236 0.000000 10 H 3.477493 4.929225 4.291628 2.496536 0.000000 11 H 2.199431 4.169057 4.857386 4.291586 2.508238 12 H 1.108599 2.320681 4.168941 4.929064 4.301439 13 C 3.337988 2.748196 4.108672 5.435597 5.436097 14 C 2.772643 3.327375 3.638714 3.810735 3.320884 15 C 3.137691 2.796458 2.536761 3.320072 3.811050 16 H 4.413689 3.746604 4.971062 6.315683 6.316231 17 H 3.423358 4.341617 4.424735 4.014956 3.008326 18 H 4.011163 3.504216 2.412541 3.008212 4.015641 19 H 3.021446 2.270707 4.231722 5.763414 5.763786 20 O 2.930297 3.339888 4.458821 5.094787 4.488278 21 O 3.489656 2.397661 2.926478 4.487778 5.095298 22 H 2.180077 1.769196 2.582893 3.816771 4.502363 23 H 1.110133 2.903591 4.215390 4.502768 3.817294 11 12 13 14 15 11 H 0.000000 12 H 2.471393 0.000000 13 C 4.109894 2.748716 0.000000 14 C 2.538285 2.796733 2.308899 0.000000 15 C 3.639638 3.327525 2.308975 1.400873 0.000000 16 H 4.972359 3.747077 1.098189 3.034509 3.034678 17 H 2.412996 3.503575 3.230905 1.073391 2.263100 18 H 4.425783 4.342162 3.230767 2.262855 1.073470 19 H 4.232636 2.271280 1.097568 2.998285 2.998300 20 O 2.927810 2.397866 1.452401 1.412301 2.293239 21 O 4.459956 3.340406 1.452346 2.293228 1.412453 22 H 4.215199 2.903886 4.356994 4.216416 3.817762 23 H 2.583137 1.769211 4.357371 3.818673 4.216636 16 17 18 19 20 16 H 0.000000 17 H 3.786145 0.000000 18 H 3.785843 2.833102 0.000000 19 H 1.861091 3.958231 3.958336 0.000000 20 O 2.076560 2.060061 3.293082 2.082864 0.000000 21 O 2.076536 3.293370 2.060159 2.082865 2.330055 22 H 5.417188 5.032323 4.342389 3.887393 4.558408 23 H 5.417565 4.342411 5.033200 3.887579 3.931895 21 22 23 21 O 0.000000 22 H 3.931309 0.000000 23 H 4.558724 2.284509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702791 0.769503 1.434911 2 6 0 -1.093281 1.354835 0.101736 3 6 0 -2.023044 0.704145 -0.702165 4 6 0 -2.023781 -0.702163 -0.702973 5 6 0 -1.095062 -1.354827 0.100347 6 6 0 -0.703486 -0.771461 1.433986 7 1 0 0.288710 1.158735 1.742154 8 1 0 -0.933686 2.428749 0.009743 9 1 0 -2.617466 1.250018 -1.427868 10 1 0 -2.618672 -1.246517 -1.429463 11 1 0 -0.936010 -2.428635 0.006679 12 1 0 0.287809 -1.161945 1.740331 13 6 0 2.361286 -0.000708 0.359149 14 6 0 0.628199 -0.699749 -0.996862 15 6 0 0.628264 0.701123 -0.995632 16 1 0 3.403278 -0.000695 0.012346 17 1 0 0.367416 -1.415416 -1.753156 18 1 0 0.368576 1.417685 -1.751568 19 1 0 2.218194 -0.001563 1.447349 20 8 0 1.697078 -1.165176 -0.199698 21 8 0 1.697625 1.164878 -0.197871 22 1 0 -1.421449 1.141147 2.195036 23 1 0 -1.422148 -1.143362 2.193992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999967 1.0978102 1.0231953 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4908322683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859823 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.73D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-02 2.94D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.96D-05 1.61D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-07 6.91D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-10 2.48D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-13 5.66D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17045 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00072 0.01775 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22878 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01482 1.02673 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18866 1.22327 1.23679 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37840 1.37965 1.42829 1.44447 1.45096 Alpha virt. eigenvalues -- 1.48261 1.50280 1.51871 1.53107 1.62214 Alpha virt. eigenvalues -- 1.64706 1.66558 1.71390 1.73663 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85594 1.86279 1.89939 Alpha virt. eigenvalues -- 1.91559 1.93143 1.96922 1.98777 1.99394 Alpha virt. eigenvalues -- 2.00539 2.02753 2.03240 2.05749 2.10421 Alpha virt. eigenvalues -- 2.12864 2.15874 2.16378 2.21805 2.24015 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30435 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40985 2.41150 2.44513 2.45768 Alpha virt. eigenvalues -- 2.48407 2.52542 2.54762 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67332 2.69127 2.69856 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84918 2.85996 2.94540 Alpha virt. eigenvalues -- 3.11852 3.14241 4.01454 4.14538 4.14963 Alpha virt. eigenvalues -- 4.25177 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061572 0.375259 -0.021541 -0.030723 -0.035372 0.339179 2 C 0.375259 5.029828 0.511229 -0.044450 -0.023858 -0.035359 3 C -0.021541 0.511229 4.926998 0.551172 -0.044521 -0.030721 4 C -0.030723 -0.044450 0.551172 4.926382 0.511507 -0.021575 5 C -0.035372 -0.023858 -0.044521 0.511507 5.029640 0.375330 6 C 0.339179 -0.035359 -0.030721 -0.021575 0.375330 5.061444 7 H 0.352026 -0.034015 0.003920 0.000942 0.001756 -0.030489 8 H -0.049996 0.363139 -0.041423 0.007152 0.000207 0.005444 9 H 0.005456 -0.053715 0.368710 -0.050663 0.006255 -0.000187 10 H -0.000188 0.006255 -0.050686 0.368699 -0.053715 0.005456 11 H 0.005445 0.000205 0.007152 -0.041436 0.363147 -0.050007 12 H -0.030478 0.001750 0.000944 0.003916 -0.034002 0.352018 13 C -0.000418 0.000314 -0.000148 -0.000148 0.000315 -0.000423 14 C -0.018659 -0.011963 -0.033038 -0.034342 0.159012 -0.009614 15 C -0.009694 0.159243 -0.034566 -0.032964 -0.011937 -0.018610 16 H 0.000098 -0.000132 0.000013 0.000013 -0.000132 0.000098 17 H 0.000293 0.001795 0.002526 -0.006342 -0.031274 0.001362 18 H 0.001373 -0.031378 -0.006350 0.002515 0.001796 0.000291 19 H 0.000553 0.000910 -0.000070 -0.000069 0.000907 0.000556 20 O 0.001091 -0.000633 0.000995 0.001067 -0.021055 -0.007165 21 O -0.007169 -0.021092 0.001077 0.000991 -0.000629 0.001083 22 H 0.372510 -0.038334 -0.006114 0.002116 0.002045 -0.032913 23 H -0.032930 0.002053 0.002112 -0.006110 -0.038362 0.372534 7 8 9 10 11 12 1 C 0.352026 -0.049996 0.005456 -0.000188 0.005445 -0.030478 2 C -0.034015 0.363139 -0.053715 0.006255 0.000205 0.001750 3 C 0.003920 -0.041423 0.368710 -0.050686 0.007152 0.000944 4 C 0.000942 0.007152 -0.050663 0.368699 -0.041436 0.003916 5 C 0.001756 0.000207 0.006255 -0.053715 0.363147 -0.034002 6 C -0.030489 0.005444 -0.000187 0.005456 -0.050007 0.352018 7 H 0.608707 -0.000700 -0.000192 0.000016 -0.000175 -0.014026 8 H -0.000700 0.610284 -0.007465 -0.000136 -0.000004 -0.000175 9 H -0.000192 -0.007465 0.622232 -0.007451 -0.000137 0.000016 10 H 0.000016 -0.000136 -0.007451 0.622256 -0.007466 -0.000192 11 H -0.000175 -0.000004 -0.000137 -0.007466 0.610278 -0.000704 12 H -0.014026 -0.000175 0.000016 -0.000192 -0.000704 0.608730 13 C -0.000781 -0.000094 0.000000 0.000000 -0.000093 -0.000778 14 C 0.001400 0.001874 -0.000002 0.001183 -0.014252 -0.012464 15 C -0.012445 -0.014298 0.001181 -0.000001 0.001864 0.001399 16 H 0.000316 0.000001 0.000000 0.000000 0.000001 0.000316 17 H -0.000069 -0.000049 0.000003 0.000551 -0.001364 0.000686 18 H 0.000687 -0.001377 0.000555 0.000003 -0.000048 -0.000069 19 H -0.001633 0.000011 0.000000 0.000000 0.000011 -0.001635 20 O -0.000047 -0.000023 0.000002 -0.000032 0.001398 0.016360 21 O 0.016353 0.001401 -0.000032 0.000002 -0.000023 -0.000045 22 H -0.040767 -0.000814 -0.000043 0.000006 -0.000125 0.004663 23 H 0.004662 -0.000125 0.000006 -0.000043 -0.000808 -0.040783 13 14 15 16 17 18 1 C -0.000418 -0.018659 -0.009694 0.000098 0.000293 0.001373 2 C 0.000314 -0.011963 0.159243 -0.000132 0.001795 -0.031378 3 C -0.000148 -0.033038 -0.034566 0.000013 0.002526 -0.006350 4 C -0.000148 -0.034342 -0.032964 0.000013 -0.006342 0.002515 5 C 0.000315 0.159012 -0.011937 -0.000132 -0.031274 0.001796 6 C -0.000423 -0.009614 -0.018610 0.000098 0.001362 0.000291 7 H -0.000781 0.001400 -0.012445 0.000316 -0.000069 0.000687 8 H -0.000094 0.001874 -0.014298 0.000001 -0.000049 -0.001377 9 H 0.000000 -0.000002 0.001181 0.000000 0.000003 0.000555 10 H 0.000000 0.001183 -0.000001 0.000000 0.000551 0.000003 11 H -0.000093 -0.014252 0.001864 0.000001 -0.001364 -0.000048 12 H -0.000778 -0.012464 0.001399 0.000316 0.000686 -0.000069 13 C 4.680557 -0.052122 -0.052129 0.364833 0.005573 0.005570 14 C -0.052122 4.956396 0.452971 0.003051 0.382443 -0.039909 15 C -0.052129 0.452971 4.956592 0.003057 -0.039911 0.382449 16 H 0.364833 0.003051 0.003057 0.610348 0.000110 0.000111 17 H 0.005573 0.382443 -0.039911 0.000110 0.551176 -0.001043 18 H 0.005570 -0.039909 0.382449 0.000111 -0.001043 0.551332 19 H 0.357223 0.005202 0.005194 -0.062045 -0.000368 -0.000368 20 O 0.246416 0.209214 -0.032258 -0.037516 -0.037950 0.002415 21 O 0.246454 -0.032233 0.209119 -0.037522 0.002415 -0.037956 22 H -0.000022 0.000377 0.002677 -0.000002 0.000006 -0.000098 23 H -0.000022 0.002672 0.000377 -0.000002 -0.000098 0.000006 19 20 21 22 23 1 C 0.000553 0.001091 -0.007169 0.372510 -0.032930 2 C 0.000910 -0.000633 -0.021092 -0.038334 0.002053 3 C -0.000070 0.000995 0.001077 -0.006114 0.002112 4 C -0.000069 0.001067 0.000991 0.002116 -0.006110 5 C 0.000907 -0.021055 -0.000629 0.002045 -0.038362 6 C 0.000556 -0.007165 0.001083 -0.032913 0.372534 7 H -0.001633 -0.000047 0.016353 -0.040767 0.004662 8 H 0.000011 -0.000023 0.001401 -0.000814 -0.000125 9 H 0.000000 0.000002 -0.000032 -0.000043 0.000006 10 H 0.000000 -0.000032 0.000002 0.000006 -0.000043 11 H 0.000011 0.001398 -0.000023 -0.000125 -0.000808 12 H -0.001635 0.016360 -0.000045 0.004663 -0.040783 13 C 0.357223 0.246416 0.246454 -0.000022 -0.000022 14 C 0.005202 0.209214 -0.032233 0.000377 0.002672 15 C 0.005194 -0.032258 0.209119 0.002677 0.000377 16 H -0.062045 -0.037516 -0.037522 -0.000002 -0.000002 17 H -0.000368 -0.037950 0.002415 0.000006 -0.000098 18 H -0.000368 0.002415 -0.037956 -0.000098 0.000006 19 H 0.641521 -0.047737 -0.047747 0.000047 0.000047 20 O -0.047737 8.238396 -0.040235 -0.000035 0.000097 21 O -0.047747 -0.040235 8.238575 0.000097 -0.000035 22 H 0.000047 -0.000035 0.000097 0.604311 -0.013179 23 H 0.000047 0.000097 -0.000035 -0.013179 0.604344 Mulliken charges: 1 1 C -0.277685 2 C -0.157051 3 C -0.107669 4 C -0.107650 5 C -0.157060 6 C -0.277731 7 H 0.144552 8 H 0.127167 9 H 0.115472 10 H 0.115482 11 H 0.127141 12 H 0.144554 13 C 0.199921 14 C 0.082804 15 C 0.082689 16 H 0.154988 17 H 0.169527 18 H 0.169493 19 H 0.149490 20 O -0.492762 21 O -0.492849 22 H 0.143589 23 H 0.143588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010455 2 C -0.029884 3 C 0.007803 4 C 0.007832 5 C -0.029918 6 C 0.010411 13 C 0.504399 14 C 0.252331 15 C 0.252182 20 O -0.492762 21 O -0.492849 APT charges: 1 1 C -0.861162 2 C -0.593044 3 C -0.484473 4 C -0.484188 5 C -0.592863 6 C -0.861271 7 H 0.334943 8 H 0.460258 9 H 0.584548 10 H 0.584577 11 H 0.460233 12 H 0.334900 13 C -0.539846 14 C -0.365174 15 C -0.365299 16 H 0.630640 17 H 0.517947 18 H 0.518032 19 H 0.319898 20 O -0.345392 21 O -0.345563 22 H 0.546132 23 H 0.546166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019913 2 C -0.132786 3 C 0.100076 4 C 0.100389 5 C -0.132630 6 C 0.019796 13 C 0.410692 14 C 0.152772 15 C 0.152733 20 O -0.345392 21 O -0.345563 Electronic spatial extent (au): = 1390.8461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3100 Y= -0.0003 Z= -0.2096 Tot= 0.3742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8587 YY= -66.1586 ZZ= -61.7281 XY= -0.0019 XZ= 2.6013 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5768 ZZ= 2.8537 XY= -0.0019 XZ= 2.6013 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8783 YYY= 0.0113 ZZZ= -2.9515 XYY= -5.2699 XXY= -0.0152 XXZ= 1.4973 XZZ= 3.9423 YZZ= -0.0053 YYZ= -5.0900 XYZ= -0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5794 YYYY= -454.7197 ZZZZ= -407.1612 XXXY= -0.0284 XXXZ= 19.5307 YYYX= 0.0036 YYYZ= -0.0030 ZZZX= -0.3733 ZZZY= 0.0220 XXYY= -253.5468 XXZZ= -216.4331 YYZZ= -137.9533 XXYZ= -0.0166 YYXZ= 3.5030 ZZXY= 0.0047 N-N= 6.604908322683D+02 E-N=-2.486035550605D+03 KE= 4.958094242942D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 -0.022 175.147 1.191 0.006 128.428 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892242 0.008977426 0.012546567 2 6 0.019789194 -0.001102994 -0.007041156 3 6 -0.018781723 -0.018637972 0.000440185 4 6 -0.018748484 0.018684232 0.000425160 5 6 0.019819042 0.001099085 -0.007026474 6 6 0.000893185 -0.008988383 0.012534520 7 1 -0.008484778 -0.000234261 -0.003088198 8 1 -0.004464145 0.000246570 0.000201085 9 1 0.000352150 0.000822859 -0.002247334 10 1 0.000355124 -0.000819865 -0.002238559 11 1 -0.004467961 -0.000269277 0.000201280 12 1 -0.008483643 0.000243718 -0.003086472 13 6 -0.021046700 0.000019719 -0.021556777 14 6 0.001349649 -0.021234654 0.022373285 15 6 0.001338046 0.021212409 0.022356220 16 1 0.000672152 -0.000008273 0.008315717 17 1 0.003590965 0.005363565 -0.009573734 18 1 0.003600149 -0.005364384 -0.009541345 19 1 0.007454525 -0.000001667 -0.001845757 20 8 0.007552616 0.017444905 -0.001507674 21 8 0.007523549 -0.017453929 -0.001547926 22 1 0.004645165 -0.001710770 -0.004551298 23 1 0.004649683 0.001711941 -0.004541314 ------------------------------------------------------------------- Cartesian Forces: Max 0.022373285 RMS 0.010075198 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015325068 RMS 0.003644464 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16232 Eigenvalues --- 0.16924 0.18886 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31018 0.32082 0.33255 0.33974 0.35163 Eigenvalues --- 0.35184 0.36042 0.36145 0.38801 0.38926 Eigenvalues --- 0.40716 0.40996 0.43345 Eigenvectors required to have negative eigenvalues: R7 R14 D91 D89 D98 1 -0.55235 -0.55177 -0.18644 0.18641 0.13890 D95 R23 D85 D87 D23 1 -0.13874 0.13841 -0.11770 0.11764 -0.11478 RFO step: Lambda0=4.430455183D-03 Lambda=-1.42226449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191426 RMS(Int)= 0.00050425 Iteration 2 RMS(Cart)= 0.00052612 RMS(Int)= 0.00021437 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 0.00304 0.00000 0.00832 0.00845 2.85715 R2 2.91200 0.00339 0.00000 0.02077 0.02069 2.93269 R3 2.09493 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R4 2.09783 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R5 2.62809 0.01531 0.00000 -0.00363 -0.00388 2.62421 R6 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R7 4.05093 0.00080 0.00000 0.17535 0.17552 4.22645 R8 2.65754 -0.01364 0.00000 -0.00164 -0.00216 2.65538 R9 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R10 2.62788 0.01533 0.00000 -0.00355 -0.00380 2.62409 R11 2.05103 0.00171 0.00000 0.00358 0.00358 2.05461 R12 2.84856 0.00305 0.00000 0.00837 0.00849 2.85706 R13 2.05896 -0.00040 0.00000 -0.00083 -0.00083 2.05813 R14 4.05417 0.00079 0.00000 0.17484 0.17501 4.22918 R15 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R16 2.09785 -0.00669 0.00000 -0.01457 -0.01457 2.08328 R17 4.29101 0.00203 0.00000 0.05770 0.05777 4.34878 R18 4.29210 0.00202 0.00000 0.05759 0.05765 4.34974 R19 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R20 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07269 R21 2.74464 -0.01322 0.00000 -0.03750 -0.03755 2.70709 R22 2.74454 -0.01321 0.00000 -0.03747 -0.03752 2.70702 R23 2.64727 0.00405 0.00000 -0.01759 -0.01704 2.63023 R24 2.02841 0.00230 0.00000 0.00381 0.00381 2.03223 R25 2.66886 -0.00856 0.00000 -0.02606 -0.02626 2.64261 R26 2.02856 0.00227 0.00000 0.00374 0.00374 2.03230 R27 2.66915 -0.00858 0.00000 -0.02615 -0.02635 2.64280 A1 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96757 A2 1.91819 -0.00015 0.00000 0.00340 0.00379 1.92198 A3 1.88375 0.00037 0.00000 -0.00511 -0.00515 1.87860 A4 1.93016 0.00092 0.00000 0.00722 0.00704 1.93720 A5 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90927 A6 1.84594 -0.00035 0.00000 -0.00169 -0.00181 1.84412 A7 2.09754 -0.00051 0.00000 0.00065 0.00115 2.09869 A8 2.00361 0.00024 0.00000 0.01007 0.01002 2.01362 A9 1.69742 -0.00309 0.00000 -0.03402 -0.03408 1.66334 A10 2.10629 -0.00135 0.00000 -0.01236 -0.01278 2.09351 A11 1.66927 0.00669 0.00000 0.03128 0.03105 1.70032 A12 1.71097 0.00004 0.00000 0.00496 0.00546 1.71643 A13 2.05846 -0.00023 0.00000 0.00587 0.00564 2.06410 A14 2.11453 -0.00008 0.00000 -0.00846 -0.00855 2.10599 A15 2.09703 -0.00005 0.00000 -0.00223 -0.00239 2.09464 A16 2.05856 -0.00022 0.00000 0.00588 0.00564 2.06421 A17 2.09695 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A18 2.11452 -0.00009 0.00000 -0.00848 -0.00857 2.10595 A19 2.09779 -0.00051 0.00000 0.00060 0.00110 2.09889 A20 2.10642 -0.00134 0.00000 -0.01239 -0.01281 2.09361 A21 1.66865 0.00669 0.00000 0.03136 0.03113 1.69978 A22 2.00374 0.00024 0.00000 0.01005 0.01000 2.01374 A23 1.69678 -0.00308 0.00000 -0.03392 -0.03398 1.66280 A24 1.71096 0.00004 0.00000 0.00504 0.00555 1.71651 A25 1.96888 -0.00116 0.00000 -0.00095 -0.00132 1.96756 A26 1.93014 0.00093 0.00000 0.00726 0.00708 1.93722 A27 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A28 1.91819 -0.00015 0.00000 0.00337 0.00376 1.92195 A29 1.88376 0.00038 0.00000 -0.00507 -0.00511 1.87865 A30 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84411 A31 2.14669 -0.00066 0.00000 0.00471 0.00485 2.15154 A32 2.14645 -0.00067 0.00000 0.00472 0.00485 2.15130 A33 2.02284 -0.00537 0.00000 -0.05676 -0.05656 1.96628 A34 1.88853 0.00114 0.00000 0.01768 0.01732 1.90585 A35 1.88856 0.00115 0.00000 0.01768 0.01732 1.90589 A36 1.89784 -0.00030 0.00000 0.00783 0.00760 1.90544 A37 1.89791 -0.00031 0.00000 0.00781 0.00757 1.90548 A38 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A39 1.88066 -0.00063 0.00000 -0.00866 -0.00861 1.87205 A40 1.53240 0.00303 0.00000 0.00507 0.00441 1.53681 A41 1.79120 0.00538 0.00000 0.01996 0.01981 1.81101 A42 2.30146 -0.00511 0.00000 -0.03769 -0.03748 2.26398 A43 1.90606 -0.00242 0.00000 -0.00154 -0.00170 1.90436 A44 1.94105 0.00391 0.00000 0.03390 0.03380 1.97485 A45 1.88112 -0.00062 0.00000 -0.00870 -0.00864 1.87247 A46 1.53344 0.00303 0.00000 0.00488 0.00421 1.53765 A47 1.79134 0.00538 0.00000 0.01991 0.01976 1.81109 A48 2.30082 -0.00510 0.00000 -0.03750 -0.03729 2.26353 A49 1.90590 -0.00243 0.00000 -0.00154 -0.00169 1.90420 A50 1.94091 0.00390 0.00000 0.03385 0.03376 1.97466 A51 1.07255 -0.00008 0.00000 -0.00572 -0.00591 1.06665 A52 1.81224 -0.00011 0.00000 -0.00099 -0.00101 1.81123 A53 1.81223 -0.00011 0.00000 -0.00103 -0.00105 1.81118 A54 1.87452 0.00011 0.00000 -0.00454 -0.00454 1.86998 A55 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 D1 0.58715 0.00323 0.00000 -0.01122 -0.01104 0.57612 D2 -2.95989 -0.00120 0.00000 -0.01824 -0.01809 -2.97798 D3 -1.17346 -0.00264 0.00000 -0.02736 -0.02694 -1.20040 D4 2.74993 0.00349 0.00000 0.00006 0.00007 2.75000 D5 -0.79711 -0.00093 0.00000 -0.00696 -0.00698 -0.80409 D6 0.98932 -0.00238 0.00000 -0.01608 -0.01583 0.97349 D7 -1.52807 0.00320 0.00000 -0.00297 -0.00293 -1.53100 D8 1.20808 -0.00122 0.00000 -0.00998 -0.00998 1.19810 D9 2.99450 -0.00267 0.00000 -0.01911 -0.01883 2.97568 D10 -0.00043 0.00000 0.00000 0.00004 0.00005 -0.00039 D11 2.15573 -0.00034 0.00000 0.00923 0.00938 2.16511 D12 -2.09937 0.00001 0.00000 0.00940 0.00945 -2.08992 D13 -2.15660 0.00034 0.00000 -0.00916 -0.00931 -2.16591 D14 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00041 D15 2.02765 0.00034 0.00000 0.00019 0.00009 2.02774 D16 2.09849 -0.00001 0.00000 -0.00935 -0.00940 2.08909 D17 -2.02853 -0.00035 0.00000 -0.00016 -0.00006 -2.02859 D18 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D19 -1.72137 0.00040 0.00000 -0.02542 -0.02544 -1.74681 D20 0.46377 -0.00052 0.00000 -0.01908 -0.01933 0.44444 D21 2.53269 0.00023 0.00000 -0.02019 -0.02028 2.51241 D22 -0.61626 -0.00370 0.00000 0.00945 0.00927 -0.60699 D23 2.69876 -0.00133 0.00000 0.04107 0.04106 2.73981 D24 2.95475 0.00061 0.00000 0.01145 0.01115 2.96591 D25 -0.01342 0.00297 0.00000 0.04307 0.04294 0.02952 D26 1.16024 -0.00334 0.00000 -0.01125 -0.01156 1.14868 D27 -1.80793 -0.00098 0.00000 0.02037 0.02023 -1.78770 D28 1.10286 0.00276 0.00000 0.01803 0.01763 1.12049 D29 -2.84964 -0.00168 0.00000 -0.02270 -0.02291 -2.87254 D30 -0.90781 0.00326 0.00000 0.01407 0.01398 -0.89383 D31 -1.01692 0.00248 0.00000 0.01739 0.01714 -0.99978 D32 1.31377 -0.00196 0.00000 -0.02334 -0.02340 1.29037 D33 -3.02759 0.00298 0.00000 0.01343 0.01349 -3.01410 D34 3.13479 0.00233 0.00000 0.02196 0.02165 -3.12675 D35 -0.81771 -0.00210 0.00000 -0.01877 -0.01889 -0.83660 D36 1.12412 0.00283 0.00000 0.01800 0.01800 1.14211 D37 0.00030 0.00000 0.00000 -0.00003 -0.00003 0.00027 D38 -2.96978 0.00234 0.00000 0.03186 0.03213 -2.93766 D39 2.97027 -0.00234 0.00000 -0.03198 -0.03224 2.93803 D40 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D41 0.61563 0.00369 0.00000 -0.00940 -0.00922 0.60641 D42 -2.95393 -0.00062 0.00000 -0.01171 -0.01142 -2.96535 D43 -1.15978 0.00333 0.00000 0.01114 0.01144 -1.14834 D44 -2.69928 0.00134 0.00000 -0.04096 -0.04094 -2.74022 D45 0.01433 -0.00297 0.00000 -0.04327 -0.04314 -0.02880 D46 1.80848 0.00098 0.00000 -0.02041 -0.02027 1.78821 D47 -0.58636 -0.00322 0.00000 0.01116 0.01098 -0.57539 D48 -2.74913 -0.00349 0.00000 -0.00013 -0.00014 -2.74927 D49 1.52886 -0.00320 0.00000 0.00291 0.00287 1.53173 D50 2.95932 0.00120 0.00000 0.01846 0.01831 2.97763 D51 0.79655 0.00093 0.00000 0.00716 0.00719 0.80374 D52 -1.20864 0.00123 0.00000 0.01021 0.01021 -1.19844 D53 1.17319 0.00265 0.00000 0.02745 0.02702 1.20021 D54 -0.98958 0.00238 0.00000 0.01615 0.01590 -0.97368 D55 -2.99478 0.00267 0.00000 0.01920 0.01892 -2.97586 D56 1.01686 -0.00249 0.00000 -0.01745 -0.01720 0.99966 D57 -1.31398 0.00195 0.00000 0.02337 0.02343 -1.29055 D58 3.02748 -0.00299 0.00000 -0.01347 -0.01352 3.01395 D59 -1.10292 -0.00276 0.00000 -0.01807 -0.01768 -1.12060 D60 2.84942 0.00168 0.00000 0.02275 0.02296 2.87238 D61 0.90769 -0.00326 0.00000 -0.01409 -0.01400 0.89369 D62 -3.13485 -0.00234 0.00000 -0.02203 -0.02171 3.12662 D63 0.81750 0.00211 0.00000 0.01879 0.01892 0.83641 D64 -1.12423 -0.00283 0.00000 -0.01804 -0.01804 -1.14227 D65 -0.46285 0.00052 0.00000 0.01901 0.01926 -0.44359 D66 1.72230 -0.00041 0.00000 0.02534 0.02536 1.74766 D67 -2.53176 -0.00023 0.00000 0.02013 0.02022 -2.51153 D68 -0.50850 0.00079 0.00000 0.02371 0.02384 -0.48466 D69 1.20917 0.00071 0.00000 0.02207 0.02217 1.23134 D70 0.50808 -0.00079 0.00000 -0.02369 -0.02382 0.48426 D71 -1.20961 -0.00071 0.00000 -0.02211 -0.02221 -1.23182 D72 2.58755 0.00006 0.00000 0.00311 0.00321 2.59076 D73 -2.58738 -0.00006 0.00000 -0.00315 -0.00325 -2.59064 D74 -1.56452 -0.00246 0.00000 -0.00748 -0.00743 -1.57195 D75 -0.45627 -0.00258 0.00000 -0.01374 -0.01389 -0.47016 D76 0.45634 0.00257 0.00000 0.01372 0.01387 0.47020 D77 1.56459 0.00245 0.00000 0.00745 0.00740 1.57200 D78 -2.08573 -0.00575 0.00000 -0.05534 -0.05566 -2.14139 D79 1.98675 0.00038 0.00000 -0.00158 -0.00168 1.98508 D80 -0.05729 -0.00152 0.00000 -0.02048 -0.02052 -0.07780 D81 2.08591 0.00575 0.00000 0.05530 0.05562 2.14153 D82 -1.98652 -0.00038 0.00000 0.00153 0.00162 -1.98489 D83 0.05748 0.00152 0.00000 0.02044 0.02048 0.07796 D84 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D85 -1.80733 -0.00098 0.00000 0.02208 0.02177 -1.78556 D86 1.93366 0.00478 0.00000 0.01809 0.01784 1.95150 D87 1.80577 0.00098 0.00000 -0.02178 -0.02147 1.78430 D88 -0.00158 0.00000 0.00000 0.00029 0.00029 -0.00130 D89 -2.54377 0.00576 0.00000 -0.00371 -0.00365 -2.54742 D90 -1.93331 -0.00478 0.00000 -0.01814 -0.01789 -1.95120 D91 2.54252 -0.00576 0.00000 0.00393 0.00387 2.54639 D92 0.00033 0.00000 0.00000 -0.00006 -0.00007 0.00026 D93 -1.95612 -0.00008 0.00000 0.01350 0.01347 -1.94265 D94 0.03601 0.00082 0.00000 0.01269 0.01261 0.04862 D95 2.71149 -0.00651 0.00000 -0.00823 -0.00848 2.70301 D96 1.95611 0.00009 0.00000 -0.01346 -0.01343 1.94268 D97 -0.03653 -0.00082 0.00000 -0.01259 -0.01250 -0.04904 D98 -2.71034 0.00651 0.00000 0.00804 0.00829 -2.70205 Item Value Threshold Converged? Maximum Force 0.015325 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121690 0.001800 NO RMS Displacement 0.031917 0.001200 NO Predicted change in Energy=-4.921251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709645 0.774997 1.436292 2 6 0 -1.134367 1.360263 0.108502 3 6 0 -2.072161 0.703607 -0.677471 4 6 0 -2.072842 -0.701558 -0.678318 5 6 0 -1.135997 -1.360173 0.107033 6 6 0 -0.710287 -0.776918 1.435338 7 1 0 0.276158 1.168533 1.725362 8 1 0 -0.998082 2.436126 0.007717 9 1 0 -2.656147 1.248192 -1.415364 10 1 0 -2.657300 -1.244652 -1.416950 11 1 0 -1.000377 -2.435951 0.004628 12 1 0 0.275306 -1.171651 1.723515 13 6 0 2.384076 -0.000732 0.350415 14 6 0 0.689436 -0.695307 -1.003965 15 6 0 0.689526 0.696549 -1.002808 16 1 0 3.445345 -0.000760 0.067271 17 1 0 0.418599 -1.381812 -1.786181 18 1 0 0.419680 1.384044 -1.784551 19 1 0 2.236720 -0.001544 1.437290 20 8 0 1.746559 -1.153893 -0.211668 21 8 0 1.747051 1.153502 -0.209926 22 1 0 -1.412535 1.140875 2.202715 23 1 0 -1.413156 -1.143136 2.201628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511936 0.000000 3 C 2.515857 1.388671 0.000000 4 C 2.917206 2.398109 1.405165 0.000000 5 C 2.551010 2.720437 2.398132 1.388607 0.000000 6 C 1.551915 2.551055 2.917295 2.515904 1.511889 7 H 1.100110 2.154201 3.391809 3.846131 3.317759 8 H 2.209835 1.089134 2.150524 3.386859 3.800101 9 H 3.484928 2.156512 1.087244 2.164487 3.381141 10 H 4.001666 3.381112 2.164470 1.087254 2.156440 11 H 3.527658 3.799998 3.386857 2.150515 1.089118 12 H 2.200469 3.317534 3.846027 3.391694 2.154142 13 C 3.369272 3.780247 4.627169 4.627480 3.781300 14 C 3.173969 2.964660 3.112873 2.781415 2.237984 15 C 2.813012 2.236540 2.780793 3.112984 2.965532 16 H 4.442967 4.777849 5.611920 5.612255 4.778941 17 H 4.038451 3.677024 3.432505 2.810229 2.449795 18 H 3.467008 2.449342 2.810319 3.433096 3.678172 19 H 3.046979 3.870972 4.851382 4.851612 3.871779 20 O 3.531193 3.837085 4.271990 3.874299 2.907447 21 O 2.981384 2.906324 3.873937 4.272262 3.838097 22 H 1.102417 2.123967 2.986935 3.482946 3.274690 23 H 2.181719 3.275043 3.483382 2.987350 2.123970 6 7 8 9 10 6 C 0.000000 7 H 2.200447 0.000000 8 H 3.527687 2.486118 0.000000 9 H 4.001742 4.297549 2.487072 0.000000 10 H 3.484994 4.929785 4.281450 2.492845 0.000000 11 H 2.209858 4.193182 4.872078 4.281455 2.487061 12 H 1.100116 2.340185 4.193034 4.929667 4.297445 13 C 3.369660 2.775063 4.182668 5.484672 5.485106 14 C 2.813554 3.330755 3.698255 3.890933 3.416575 15 C 3.174135 2.799385 2.625892 3.415851 3.891146 16 H 4.443344 3.763012 5.068136 6.402053 6.402535 17 H 3.466766 4.342290 4.449911 4.063064 3.101016 18 H 4.039092 3.519451 2.515780 3.100881 4.063617 19 H 3.047304 2.301275 4.295330 5.799968 5.800297 20 O 2.981750 3.362712 4.524314 5.157781 4.566718 21 O 3.531561 2.430862 3.037803 4.566202 5.158136 22 H 2.181730 1.755082 2.582143 3.827347 4.510228 23 H 1.102425 2.902486 4.218607 4.510665 3.827833 11 12 13 14 15 11 H 0.000000 12 H 2.486039 0.000000 13 C 4.183824 2.775493 0.000000 14 C 2.627274 2.799563 2.277847 0.000000 15 C 3.699088 3.330853 2.277918 1.391856 0.000000 16 H 5.069370 3.763412 1.098391 3.037264 3.037408 17 H 2.516287 3.518901 3.214891 1.075408 2.237556 18 H 4.450852 4.342689 3.214737 2.237361 1.075448 19 H 4.296237 2.301786 1.096819 2.972394 2.972410 20 O 3.039097 2.431015 1.432531 1.398407 2.273181 21 O 4.525325 3.363117 1.432493 2.273135 1.398509 22 H 4.218428 2.902794 4.375903 4.251193 3.858945 23 H 2.582356 1.755081 4.376191 3.859698 4.251366 16 17 18 19 20 16 H 0.000000 17 H 3.808383 0.000000 18 H 3.808094 2.765856 0.000000 19 H 1.826945 3.949870 3.949905 0.000000 20 O 2.072051 2.072321 3.267367 2.070563 0.000000 21 O 2.072042 3.267596 2.072320 2.070562 2.307395 22 H 5.427932 5.062438 4.394818 3.899750 4.590759 23 H 5.428216 4.394873 5.063156 3.899877 3.975916 21 22 23 21 O 0.000000 22 H 3.975421 0.000000 23 H 4.590974 2.284011 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735779 0.775074 1.425238 2 6 0 -1.141368 1.360208 0.091421 3 6 0 -2.067704 0.703431 -0.707924 4 6 0 -2.068288 -0.701734 -0.708667 5 6 0 -1.142812 -1.360228 0.090149 6 6 0 -0.736314 -0.776841 1.424401 7 1 0 0.245735 1.168694 1.728446 8 1 0 -1.003710 2.436071 -0.007477 9 1 0 -2.641034 1.247921 -1.454196 10 1 0 -2.642014 -1.244923 -1.455597 11 1 0 -1.005666 -2.436006 -0.010205 12 1 0 0.245051 -1.171490 1.726775 13 6 0 2.373308 -0.000551 0.384096 14 6 0 0.698393 -0.695339 -0.994496 15 6 0 0.698382 0.696517 -0.993449 16 1 0 3.438545 -0.000537 0.116268 17 1 0 0.438892 -1.381923 -1.780475 18 1 0 0.439782 1.383933 -1.779054 19 1 0 2.210313 -0.001286 1.468737 20 8 0 1.744022 -1.153797 -0.187018 21 8 0 1.744350 1.153598 -0.185454 22 1 0 -1.449657 1.140970 2.181428 23 1 0 -1.450125 -1.143041 2.180517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063070 1.0592190 0.9899737 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2999745863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000042 0.006236 -0.000029 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813654 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204985 0.002873826 0.004858904 2 6 0.008632451 -0.000586662 -0.003670575 3 6 -0.008267445 -0.006033402 0.001200774 4 6 -0.008254007 0.006047978 0.001195475 5 6 0.008653684 0.000592258 -0.003674382 6 6 -0.000206177 -0.002879667 0.004854082 7 1 -0.003325729 0.000544556 -0.001798113 8 1 -0.002384378 0.000222456 0.000480561 9 1 0.000582212 0.000240383 -0.001148217 10 1 0.000582312 -0.000239491 -0.001144271 11 1 -0.002390673 -0.000230383 0.000482604 12 1 -0.003324104 -0.000537115 -0.001797662 13 6 -0.007249600 0.000007080 -0.007835225 14 6 -0.000823064 -0.009562341 0.009125402 15 6 -0.000809996 0.009545530 0.009109332 16 1 0.000423854 -0.000003356 0.003740671 17 1 0.001638564 0.002791427 -0.004257776 18 1 0.001632766 -0.002788339 -0.004244498 19 1 0.003957445 -0.000002700 0.000137760 20 8 0.004066146 0.005745165 -0.001393426 21 8 0.004058264 -0.005746090 -0.001405068 22 1 0.001505066 -0.000582941 -0.001409932 23 1 0.001507391 0.000581827 -0.001406419 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562341 RMS 0.004101765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754672 RMS 0.001408746 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11210 Eigenvalues --- 0.11790 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16921 0.18899 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35185 0.36041 0.36146 0.38801 0.38925 Eigenvalues --- 0.40712 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R7 R14 D91 D89 D98 1 -0.55604 -0.55551 -0.18265 0.18264 0.14317 D95 R23 D85 D87 D23 1 -0.14306 0.13456 -0.11441 0.11438 -0.11014 RFO step: Lambda0=7.662195438D-04 Lambda=-3.68911659D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752085 RMS(Int)= 0.00035342 Iteration 2 RMS(Cart)= 0.00034719 RMS(Int)= 0.00016660 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85715 0.00125 0.00000 0.00505 0.00510 2.86224 R2 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R3 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R4 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R5 2.62421 0.00575 0.00000 -0.00480 -0.00493 2.61928 R6 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R7 4.22645 0.00084 0.00000 0.12910 0.12924 4.35569 R8 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R9 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R10 2.62409 0.00575 0.00000 -0.00469 -0.00482 2.61926 R11 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R12 2.85706 0.00125 0.00000 0.00512 0.00517 2.86222 R13 2.05813 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R14 4.22918 0.00083 0.00000 0.12753 0.12766 4.35684 R15 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R16 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R17 4.34878 0.00153 0.00000 0.07414 0.07414 4.42292 R18 4.34974 0.00153 0.00000 0.07367 0.07367 4.42341 R19 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07597 R20 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R21 2.70709 -0.00402 0.00000 -0.01498 -0.01509 2.69200 R22 2.70702 -0.00402 0.00000 -0.01493 -0.01504 2.69198 R23 2.63023 0.00241 0.00000 -0.00818 -0.00776 2.62246 R24 2.03223 0.00090 0.00000 0.00294 0.00294 2.03517 R25 2.64261 -0.00220 0.00000 -0.01138 -0.01137 2.63123 R26 2.03230 0.00089 0.00000 0.00287 0.00287 2.03517 R27 2.64280 -0.00220 0.00000 -0.01152 -0.01152 2.63128 A1 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96726 A2 1.92198 -0.00001 0.00000 -0.00740 -0.00715 1.91483 A3 1.87860 0.00009 0.00000 -0.00033 -0.00037 1.87823 A4 1.93720 0.00030 0.00000 0.01026 0.01012 1.94731 A5 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A6 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84368 A7 2.09869 -0.00030 0.00000 0.00099 0.00123 2.09991 A8 2.01362 0.00020 0.00000 0.00486 0.00496 2.01859 A9 1.66334 -0.00130 0.00000 -0.02547 -0.02542 1.63791 A10 2.09351 -0.00069 0.00000 -0.01164 -0.01206 2.08145 A11 1.70032 0.00292 0.00000 0.02247 0.02234 1.72265 A12 1.71643 0.00018 0.00000 0.01626 0.01649 1.73292 A13 2.06410 -0.00015 0.00000 0.00349 0.00336 2.06746 A14 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A15 2.09464 0.00001 0.00000 -0.00356 -0.00384 2.09080 A16 2.06421 -0.00014 0.00000 0.00342 0.00330 2.06750 A17 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A18 2.10595 -0.00008 0.00000 -0.00657 -0.00679 2.09916 A19 2.09889 -0.00030 0.00000 0.00087 0.00111 2.10000 A20 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08146 A21 1.69978 0.00292 0.00000 0.02279 0.02266 1.72244 A22 2.01374 0.00020 0.00000 0.00478 0.00488 2.01862 A23 1.66280 -0.00130 0.00000 -0.02520 -0.02516 1.63763 A24 1.71651 0.00018 0.00000 0.01638 0.01661 1.73312 A25 1.96756 -0.00039 0.00000 -0.00013 -0.00032 1.96724 A26 1.93722 0.00030 0.00000 0.01026 0.01012 1.94734 A27 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A28 1.92195 -0.00001 0.00000 -0.00742 -0.00717 1.91478 A29 1.87865 0.00009 0.00000 -0.00032 -0.00036 1.87829 A30 1.84411 -0.00013 0.00000 -0.00038 -0.00045 1.84366 A31 2.15154 0.00000 0.00000 0.00505 0.00487 2.15641 A32 2.15130 0.00000 0.00000 0.00517 0.00499 2.15629 A33 1.96628 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A34 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A35 1.90589 0.00048 0.00000 0.01018 0.01010 1.91598 A36 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A37 1.90548 -0.00011 0.00000 0.01087 0.01092 1.91640 A38 1.87259 0.00166 0.00000 0.00327 0.00294 1.87552 A39 1.87205 -0.00033 0.00000 -0.00639 -0.00637 1.86568 A40 1.53681 0.00144 0.00000 0.00862 0.00813 1.54493 A41 1.81101 0.00234 0.00000 0.03143 0.03136 1.84237 A42 2.26398 -0.00235 0.00000 -0.03668 -0.03650 2.22747 A43 1.90436 -0.00095 0.00000 -0.00069 -0.00093 1.90343 A44 1.97485 0.00161 0.00000 0.02142 0.02092 1.99577 A45 1.87247 -0.00033 0.00000 -0.00666 -0.00665 1.86583 A46 1.53765 0.00144 0.00000 0.00803 0.00753 1.54518 A47 1.81109 0.00234 0.00000 0.03129 0.03121 1.84230 A48 2.26353 -0.00235 0.00000 -0.03634 -0.03616 2.22737 A49 1.90420 -0.00096 0.00000 -0.00057 -0.00081 1.90340 A50 1.97466 0.00160 0.00000 0.02151 0.02103 1.99570 A51 1.06665 -0.00019 0.00000 -0.00783 -0.00791 1.05873 A52 1.81123 -0.00015 0.00000 -0.00275 -0.00275 1.80848 A53 1.81118 -0.00015 0.00000 -0.00281 -0.00280 1.80839 A54 1.86998 0.00008 0.00000 -0.00300 -0.00316 1.86683 A55 1.87001 0.00008 0.00000 -0.00302 -0.00318 1.86683 D1 0.57612 0.00147 0.00000 -0.00851 -0.00839 0.56772 D2 -2.97798 -0.00069 0.00000 -0.02591 -0.02589 -3.00387 D3 -1.20040 -0.00110 0.00000 -0.01952 -0.01931 -1.21970 D4 2.75000 0.00157 0.00000 -0.00081 -0.00083 2.74918 D5 -0.80409 -0.00059 0.00000 -0.01820 -0.01833 -0.82242 D6 0.97349 -0.00100 0.00000 -0.01182 -0.01174 0.96175 D7 -1.53100 0.00147 0.00000 -0.00529 -0.00524 -1.53624 D8 1.19810 -0.00069 0.00000 -0.02268 -0.02274 1.17535 D9 2.97568 -0.00111 0.00000 -0.01630 -0.01616 2.95952 D10 -0.00039 0.00000 0.00000 0.00017 0.00017 -0.00022 D11 2.16511 -0.00007 0.00000 -0.00185 -0.00176 2.16335 D12 -2.08992 0.00004 0.00000 0.00225 0.00230 -2.08762 D13 -2.16591 0.00007 0.00000 0.00215 0.00206 -2.16385 D14 -0.00041 0.00000 0.00000 0.00013 0.00014 -0.00028 D15 2.02774 0.00011 0.00000 0.00423 0.00419 2.03193 D16 2.08909 -0.00004 0.00000 -0.00193 -0.00198 2.08711 D17 -2.02859 -0.00011 0.00000 -0.00395 -0.00390 -2.03250 D18 -0.00044 0.00000 0.00000 0.00015 0.00015 -0.00029 D19 -1.74681 -0.00017 0.00000 -0.02749 -0.02752 -1.77434 D20 0.44444 -0.00046 0.00000 -0.02564 -0.02587 0.41857 D21 2.51241 -0.00020 0.00000 -0.02326 -0.02337 2.48905 D22 -0.60699 -0.00163 0.00000 0.00777 0.00765 -0.59934 D23 2.73981 -0.00045 0.00000 0.04476 0.04474 2.78455 D24 2.96591 0.00041 0.00000 0.02192 0.02164 2.98754 D25 0.02952 0.00160 0.00000 0.05891 0.05873 0.08825 D26 1.14868 -0.00144 0.00000 -0.00823 -0.00834 1.14034 D27 -1.78770 -0.00026 0.00000 0.02876 0.02875 -1.75895 D28 1.12049 0.00101 0.00000 0.01165 0.01142 1.13191 D29 -2.87254 -0.00103 0.00000 -0.02573 -0.02588 -2.89842 D30 -0.89383 0.00115 0.00000 0.00067 0.00066 -0.89317 D31 -0.99978 0.00104 0.00000 0.01174 0.01160 -0.98818 D32 1.29037 -0.00100 0.00000 -0.02565 -0.02570 1.26467 D33 -3.01410 0.00118 0.00000 0.00076 0.00084 -3.01327 D34 -3.12675 0.00097 0.00000 0.01416 0.01383 -3.11292 D35 -0.83660 -0.00107 0.00000 -0.02323 -0.02346 -0.86006 D36 1.14211 0.00111 0.00000 0.00318 0.00307 1.14519 D37 0.00027 0.00000 0.00000 -0.00019 -0.00019 0.00008 D38 -2.93766 0.00118 0.00000 0.03699 0.03715 -2.90051 D39 2.93803 -0.00119 0.00000 -0.03731 -0.03746 2.90056 D40 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D41 0.60641 0.00163 0.00000 -0.00742 -0.00730 0.59911 D42 -2.96535 -0.00042 0.00000 -0.02237 -0.02209 -2.98744 D43 -1.14834 0.00144 0.00000 0.00810 0.00821 -1.14013 D44 -2.74022 0.00045 0.00000 -0.04447 -0.04445 -2.78467 D45 -0.02880 -0.00160 0.00000 -0.05942 -0.05924 -0.08804 D46 1.78821 0.00025 0.00000 -0.02895 -0.02894 1.75927 D47 -0.57539 -0.00147 0.00000 0.00818 0.00805 -0.56733 D48 -2.74927 -0.00157 0.00000 0.00049 0.00051 -2.74877 D49 1.53173 -0.00147 0.00000 0.00497 0.00493 1.53666 D50 2.97763 0.00069 0.00000 0.02633 0.02632 3.00395 D51 0.80374 0.00059 0.00000 0.01865 0.01877 0.82251 D52 -1.19844 0.00070 0.00000 0.02313 0.02319 -1.17525 D53 1.20021 0.00110 0.00000 0.01970 0.01948 1.21969 D54 -0.97368 0.00100 0.00000 0.01202 0.01194 -0.96174 D55 -2.97586 0.00111 0.00000 0.01650 0.01635 -2.95951 D56 0.99966 -0.00104 0.00000 -0.01178 -0.01164 0.98803 D57 -1.29055 0.00100 0.00000 0.02568 0.02573 -1.26482 D58 3.01395 -0.00118 0.00000 -0.00076 -0.00084 3.01311 D59 -1.12060 -0.00101 0.00000 -0.01169 -0.01146 -1.13205 D60 2.87238 0.00103 0.00000 0.02576 0.02591 2.89828 D61 0.89369 -0.00115 0.00000 -0.00068 -0.00066 0.89303 D62 3.12662 -0.00098 0.00000 -0.01419 -0.01386 3.11276 D63 0.83641 0.00107 0.00000 0.02326 0.02350 0.85992 D64 -1.14227 -0.00111 0.00000 -0.00318 -0.00307 -1.14534 D65 -0.44359 0.00046 0.00000 0.02532 0.02555 -0.41804 D66 1.74766 0.00017 0.00000 0.02714 0.02717 1.77483 D67 -2.51153 0.00020 0.00000 0.02291 0.02302 -2.48851 D68 -0.48466 0.00060 0.00000 0.03156 0.03154 -0.45312 D69 1.23134 0.00047 0.00000 0.02844 0.02844 1.25979 D70 0.48426 -0.00060 0.00000 -0.03140 -0.03139 0.45287 D71 -1.23182 -0.00048 0.00000 -0.02838 -0.02838 -1.26020 D72 2.59076 0.00012 0.00000 0.00446 0.00450 2.59525 D73 -2.59064 -0.00012 0.00000 -0.00453 -0.00456 -2.59520 D74 -1.57195 -0.00082 0.00000 -0.00366 -0.00363 -1.57558 D75 -0.47016 -0.00106 0.00000 -0.01265 -0.01269 -0.48285 D76 0.47020 0.00106 0.00000 0.01264 0.01268 0.48288 D77 1.57200 0.00081 0.00000 0.00365 0.00362 1.57562 D78 -2.14139 -0.00278 0.00000 -0.06254 -0.06261 -2.20400 D79 1.98508 -0.00028 0.00000 -0.02245 -0.02247 1.96261 D80 -0.07780 -0.00102 0.00000 -0.04310 -0.04326 -0.12107 D81 2.14153 0.00278 0.00000 0.06242 0.06249 2.20402 D82 -1.98489 0.00028 0.00000 0.02229 0.02231 -1.96258 D83 0.07796 0.00102 0.00000 0.04296 0.04313 0.12109 D84 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D85 -1.78556 -0.00053 0.00000 0.01310 0.01306 -1.77250 D86 1.95150 0.00209 0.00000 0.03271 0.03253 1.98403 D87 1.78430 0.00053 0.00000 -0.01212 -0.01209 1.77221 D88 -0.00130 0.00000 0.00000 0.00096 0.00095 -0.00035 D89 -2.54742 0.00262 0.00000 0.02057 0.02042 -2.52700 D90 -1.95120 -0.00209 0.00000 -0.03291 -0.03273 -1.98393 D91 2.54639 -0.00262 0.00000 -0.01983 -0.01969 2.52670 D92 0.00026 0.00000 0.00000 -0.00022 -0.00022 0.00004 D93 -1.94265 0.00021 0.00000 0.01921 0.01913 -1.92352 D94 0.04862 0.00057 0.00000 0.02700 0.02702 0.07564 D95 2.70301 -0.00289 0.00000 -0.01031 -0.01084 2.69217 D96 1.94268 -0.00021 0.00000 -0.01918 -0.01911 1.92357 D97 -0.04904 -0.00057 0.00000 -0.02665 -0.02667 -0.07571 D98 -2.70205 0.00289 0.00000 0.00965 0.01016 -2.69189 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117963 0.001800 NO RMS Displacement 0.027479 0.001200 NO Predicted change in Energy=-1.624307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720930 0.778236 1.438649 2 6 0 -1.169404 1.364152 0.115891 3 6 0 -2.111289 0.704588 -0.658056 4 6 0 -2.111868 -0.702466 -0.658967 5 6 0 -1.170615 -1.363851 0.114183 6 6 0 -0.721455 -0.780017 1.437617 7 1 0 0.262284 1.180576 1.706666 8 1 0 -1.060505 2.443191 0.017018 9 1 0 -2.676562 1.246050 -1.414093 10 1 0 -2.677607 -1.242483 -1.415690 11 1 0 -1.062559 -2.442838 0.013830 12 1 0 0.261552 -1.183401 1.704822 13 6 0 2.415237 -0.000832 0.342072 14 6 0 0.731283 -0.693388 -1.003303 15 6 0 0.731567 0.694360 -1.002317 16 1 0 3.488914 -0.000923 0.109592 17 1 0 0.454676 -1.350233 -1.810703 18 1 0 0.455484 1.352376 -1.808947 19 1 0 2.263181 -0.001559 1.429273 20 8 0 1.797580 -1.148812 -0.232364 21 8 0 1.798111 1.148217 -0.230756 22 1 0 -1.410484 1.140575 2.213700 23 1 0 -1.411033 -1.142915 2.212386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514634 0.000000 3 C 2.516882 1.386062 0.000000 4 C 2.920134 2.399907 1.407054 0.000000 5 C 2.558313 2.728004 2.399930 1.386055 0.000000 6 C 1.558253 2.558335 2.920195 2.516928 1.514624 7 H 1.095637 2.148021 3.384128 3.844303 3.326156 8 H 2.215496 1.089018 2.140704 3.384890 3.809874 9 H 3.490198 2.150889 1.088258 2.164673 3.378622 10 H 4.007386 3.378604 2.164673 1.088259 2.150875 11 H 3.538663 3.809857 3.384902 2.140701 1.089017 12 H 2.210008 3.326013 3.844226 3.384069 2.147976 13 C 3.412474 3.842395 4.689064 4.689249 3.842928 14 C 3.199646 3.016402 3.186495 2.863941 2.305540 15 C 2.841672 2.304930 2.863643 3.186555 3.016803 16 H 4.482886 4.854214 5.696429 5.696631 4.854771 17 H 4.058414 3.703686 3.483542 2.886737 2.519314 18 H 3.501495 2.519008 2.886608 3.483694 3.704122 19 H 3.084329 3.920813 4.898119 4.898272 3.921257 20 O 3.584508 3.903750 4.346903 3.957904 2.996084 21 O 3.044564 2.995487 3.957626 4.346991 3.904204 22 H 1.098852 2.123419 2.988008 3.484387 3.276837 23 H 2.183055 3.277050 3.484689 2.988282 2.123457 6 7 8 9 10 6 C 0.000000 7 H 2.209990 0.000000 8 H 3.538662 2.489755 0.000000 9 H 4.007448 4.287218 2.468373 0.000000 10 H 3.490238 4.925777 4.272220 2.488534 0.000000 11 H 2.215512 4.213079 4.886031 4.272220 2.468351 12 H 1.095637 2.363978 4.212919 4.925685 4.287160 13 C 3.412651 2.809458 4.261420 5.528585 5.528877 14 C 2.841838 3.328008 3.753624 3.942535 3.477369 15 C 3.199740 2.791993 2.703512 3.476962 3.942677 16 H 4.483062 3.789159 5.165218 6.472221 6.472552 17 H 3.501430 4.337499 4.475087 4.086886 3.158931 18 H 4.058628 3.525106 2.611943 3.158628 4.087077 19 H 3.084496 2.340508 4.360981 5.834579 5.834816 20 O 3.044731 3.397502 4.597100 5.210547 4.629939 21 O 3.584658 2.472532 3.148021 4.629531 5.210717 22 H 2.183057 1.748381 2.577733 3.843821 4.522945 23 H 1.098854 2.907637 4.219321 4.523280 3.844093 11 12 13 14 15 11 H 0.000000 12 H 2.489760 0.000000 13 C 4.262182 2.809611 0.000000 14 C 2.704257 2.791899 2.263928 0.000000 15 C 3.754125 3.327987 2.263939 1.387748 0.000000 16 H 5.166045 3.789310 1.098557 3.053288 3.053313 17 H 2.612414 3.524776 3.209225 1.076964 2.215968 18 H 4.475558 4.337550 3.209157 2.215915 1.076967 19 H 4.361635 2.340768 1.097783 2.956816 2.956818 20 O 3.148890 2.472502 1.424547 1.392389 2.264176 21 O 4.597710 3.397634 1.424532 2.264169 1.392412 22 H 4.219162 2.907838 4.409302 4.277814 3.889763 23 H 2.577767 1.748371 4.409396 3.890019 4.277923 16 17 18 19 20 16 H 0.000000 17 H 3.835983 0.000000 18 H 3.835871 2.702610 0.000000 19 H 1.801105 3.948044 3.948034 0.000000 20 O 2.072484 2.082094 3.246964 2.072199 0.000000 21 O 2.072480 3.247046 2.082070 2.072189 2.297030 22 H 5.452924 5.087117 4.439412 3.926271 4.638555 23 H 5.453014 4.439493 5.087384 3.926297 4.033861 21 22 23 21 O 0.000000 22 H 4.033671 0.000000 23 H 4.638624 2.283490 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771006 0.778661 1.417689 2 6 0 -1.183199 1.363998 0.082926 3 6 0 -2.103428 0.703969 -0.716267 4 6 0 -2.103736 -0.703085 -0.716659 5 6 0 -1.183888 -1.364007 0.082222 6 6 0 -0.771230 -0.779592 1.417235 7 1 0 0.204432 1.181283 1.712370 8 1 0 -1.071823 2.443019 -0.013340 9 1 0 -2.647885 1.245043 -1.487703 10 1 0 -2.648451 -1.243491 -1.488381 11 1 0 -1.072936 -2.443011 -0.014725 12 1 0 0.204163 -1.182694 1.711406 13 6 0 2.394144 -0.000240 0.407680 14 6 0 0.747775 -0.693611 -0.983031 15 6 0 0.747790 0.694137 -0.982565 16 1 0 3.473782 -0.000220 0.204682 17 1 0 0.493492 -1.350811 -1.797451 18 1 0 0.493779 1.351799 -1.796701 19 1 0 2.212379 -0.000586 1.490310 20 8 0 1.792645 -1.148549 -0.183014 21 8 0 1.792732 1.148481 -0.182266 22 1 0 -1.481583 1.141163 2.173432 23 1 0 -1.481698 -1.142327 2.172972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097535 1.0247925 0.9593807 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1164710993 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000154 0.005303 -0.000051 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546828 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469861 -0.000037012 0.000450184 2 6 0.000991317 0.000062185 -0.000509783 3 6 -0.001325811 -0.000251809 -0.000005393 4 6 -0.001315550 0.000250102 0.000002801 5 6 0.000987086 -0.000053687 -0.000515076 6 6 -0.000470155 0.000034317 0.000444864 7 1 -0.000234150 0.000225027 -0.000410152 8 1 -0.000296879 0.000081923 0.000328499 9 1 -0.000001971 -0.000008969 -0.000053305 10 1 -0.000001506 0.000008928 -0.000053768 11 1 -0.000294514 -0.000081508 0.000327562 12 1 -0.000231248 -0.000221770 -0.000407707 13 6 0.000131977 -0.000000637 -0.000640915 14 6 -0.000531410 -0.001382095 0.001106231 15 6 -0.000533888 0.001377477 0.001108698 16 1 0.000049499 -0.000000662 0.000215236 17 1 0.000291644 0.000357197 -0.000550697 18 1 0.000288882 -0.000355813 -0.000553067 19 1 0.000255012 -0.000001599 0.000344680 20 8 0.001348851 0.000041443 -0.000354759 21 8 0.001353204 -0.000041881 -0.000357586 22 1 0.000005441 -0.000013363 0.000042062 23 1 0.000004030 0.000012207 0.000041391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382095 RMS 0.000542839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016404 RMS 0.000248902 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08348 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15482 0.16225 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33978 0.35162 Eigenvalues --- 0.35185 0.36041 0.36144 0.38800 0.38924 Eigenvalues --- 0.40704 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R7 R14 D89 D91 D95 1 -0.55822 -0.55794 0.18001 -0.17993 -0.14545 D98 R23 D87 D85 D41 1 0.14541 0.13256 0.11207 -0.11196 0.10537 RFO step: Lambda0=3.111776477D-06 Lambda=-2.23582086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855283 RMS(Int)= 0.00007587 Iteration 2 RMS(Cart)= 0.00006784 RMS(Int)= 0.00004306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R2 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R3 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R4 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R5 2.61928 0.00102 0.00000 0.00044 0.00044 2.61972 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 4.35569 0.00064 0.00000 0.02410 0.02413 4.37982 R8 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R9 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R10 2.61926 0.00101 0.00000 0.00049 0.00048 2.61975 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R13 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R14 4.35684 0.00064 0.00000 0.02269 0.02272 4.37956 R15 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R17 4.42292 0.00052 0.00000 0.00040 0.00038 4.42330 R18 4.42341 0.00052 0.00000 0.00007 0.00006 4.42347 R19 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R20 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R21 2.69200 -0.00013 0.00000 0.00077 0.00073 2.69274 R22 2.69198 -0.00013 0.00000 0.00082 0.00078 2.69276 R23 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R25 2.63123 0.00053 0.00000 0.00108 0.00115 2.63238 R26 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R27 2.63128 0.00053 0.00000 0.00098 0.00104 2.63232 A1 1.96726 0.00007 0.00000 0.00048 0.00049 1.96775 A2 1.91483 0.00000 0.00000 -0.00494 -0.00497 1.90987 A3 1.87823 -0.00003 0.00000 0.00162 0.00164 1.87987 A4 1.94731 -0.00006 0.00000 0.00254 0.00254 1.94986 A5 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A6 1.84368 0.00003 0.00000 0.00026 0.00028 1.84395 A7 2.09991 -0.00011 0.00000 -0.00055 -0.00055 2.09936 A8 2.01859 0.00000 0.00000 -0.00179 -0.00178 2.01681 A9 1.63791 -0.00025 0.00000 -0.00377 -0.00379 1.63413 A10 2.08145 -0.00005 0.00000 -0.00065 -0.00068 2.08077 A11 1.72265 0.00058 0.00000 0.00425 0.00427 1.72692 A12 1.73292 0.00002 0.00000 0.00632 0.00631 1.73923 A13 2.06746 -0.00011 0.00000 0.00030 0.00029 2.06776 A14 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A15 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A16 2.06750 -0.00010 0.00000 0.00022 0.00022 2.06772 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09916 0.00007 0.00000 0.00011 0.00011 2.09927 A19 2.10000 -0.00011 0.00000 -0.00068 -0.00068 2.09932 A20 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A21 1.72244 0.00058 0.00000 0.00454 0.00455 1.72700 A22 2.01862 0.00000 0.00000 -0.00186 -0.00185 2.01677 A23 1.63763 -0.00025 0.00000 -0.00345 -0.00347 1.63417 A24 1.73312 0.00002 0.00000 0.00623 0.00623 1.73935 A25 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A26 1.94734 -0.00006 0.00000 0.00251 0.00251 1.94985 A27 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A28 1.91478 0.00000 0.00000 -0.00489 -0.00492 1.90987 A29 1.87829 -0.00003 0.00000 0.00155 0.00156 1.87985 A30 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A31 2.15641 0.00021 0.00000 -0.00157 -0.00160 2.15481 A32 2.15629 0.00021 0.00000 -0.00152 -0.00155 2.15475 A33 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A34 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A35 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A36 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91910 A37 1.91640 -0.00023 0.00000 0.00257 0.00268 1.91909 A38 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A39 1.86568 -0.00010 0.00000 -0.00133 -0.00133 1.86435 A40 1.54493 0.00016 0.00000 0.00020 0.00016 1.54509 A41 1.84237 0.00054 0.00000 0.01946 0.01950 1.86187 A42 2.22747 -0.00024 0.00000 -0.00804 -0.00804 2.21943 A43 1.90343 -0.00017 0.00000 -0.00085 -0.00096 1.90247 A44 1.99577 0.00010 0.00000 -0.00085 -0.00091 1.99485 A45 1.86583 -0.00010 0.00000 -0.00156 -0.00157 1.86426 A46 1.54518 0.00016 0.00000 -0.00023 -0.00027 1.54491 A47 1.84230 0.00054 0.00000 0.01944 0.01948 1.86178 A48 2.22737 -0.00024 0.00000 -0.00784 -0.00784 2.21953 A49 1.90340 -0.00017 0.00000 -0.00076 -0.00087 1.90253 A50 1.99570 0.00010 0.00000 -0.00072 -0.00078 1.99492 A51 1.05873 -0.00018 0.00000 0.00254 0.00253 1.06126 A52 1.80848 0.00013 0.00000 0.01415 0.01411 1.82259 A53 1.80839 0.00013 0.00000 0.01425 0.01421 1.82260 A54 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A55 1.86683 -0.00004 0.00000 -0.00116 -0.00138 1.86546 D1 0.56772 0.00029 0.00000 -0.00062 -0.00063 0.56710 D2 -3.00387 -0.00011 0.00000 -0.00808 -0.00808 -3.01195 D3 -1.21970 -0.00022 0.00000 -0.00320 -0.00321 -1.22291 D4 2.74918 0.00025 0.00000 -0.00071 -0.00072 2.74845 D5 -0.82242 -0.00014 0.00000 -0.00817 -0.00818 -0.83059 D6 0.96175 -0.00025 0.00000 -0.00329 -0.00331 0.95844 D7 -1.53624 0.00027 0.00000 -0.00206 -0.00206 -1.53830 D8 1.17535 -0.00012 0.00000 -0.00951 -0.00951 1.16584 D9 2.95952 -0.00023 0.00000 -0.00464 -0.00465 2.95488 D10 -0.00022 0.00000 0.00000 0.00029 0.00029 0.00007 D11 2.16335 0.00000 0.00000 -0.00387 -0.00389 2.15946 D12 -2.08762 0.00000 0.00000 -0.00201 -0.00203 -2.08965 D13 -2.16385 0.00000 0.00000 0.00450 0.00453 -2.15933 D14 -0.00028 0.00000 0.00000 0.00034 0.00035 0.00007 D15 2.03193 0.00000 0.00000 0.00220 0.00221 2.03415 D16 2.08711 0.00000 0.00000 0.00266 0.00268 2.08979 D17 -2.03250 0.00000 0.00000 -0.00149 -0.00150 -2.03400 D18 -0.00029 0.00000 0.00000 0.00037 0.00037 0.00008 D19 -1.77434 -0.00016 0.00000 -0.00513 -0.00509 -1.77943 D20 0.41857 -0.00011 0.00000 -0.00633 -0.00631 0.41226 D21 2.48905 -0.00013 0.00000 -0.00478 -0.00475 2.48429 D22 -0.59934 -0.00025 0.00000 0.00062 0.00062 -0.59872 D23 2.78455 -0.00015 0.00000 0.00195 0.00195 2.78651 D24 2.98754 0.00015 0.00000 0.00861 0.00861 2.99615 D25 0.08825 0.00025 0.00000 0.00994 0.00994 0.09819 D26 1.14034 -0.00022 0.00000 -0.00136 -0.00137 1.13897 D27 -1.75895 -0.00012 0.00000 -0.00003 -0.00004 -1.75899 D28 1.13191 0.00004 0.00000 0.00117 0.00116 1.13307 D29 -2.89842 -0.00017 0.00000 -0.00761 -0.00763 -2.90605 D30 -0.89317 0.00003 0.00000 -0.00647 -0.00646 -0.89964 D31 -0.98818 0.00011 0.00000 0.00184 0.00184 -0.98635 D32 1.26467 -0.00010 0.00000 -0.00695 -0.00695 1.25772 D33 -3.01327 0.00010 0.00000 -0.00580 -0.00579 -3.01905 D34 -3.11292 -0.00001 0.00000 -0.00048 -0.00050 -3.11342 D35 -0.86006 -0.00022 0.00000 -0.00927 -0.00929 -0.86935 D36 1.14519 -0.00002 0.00000 -0.00812 -0.00813 1.13706 D37 0.00008 0.00000 0.00000 -0.00017 -0.00017 -0.00008 D38 -2.90051 0.00009 0.00000 0.00123 0.00123 -2.89928 D39 2.90056 -0.00009 0.00000 -0.00139 -0.00139 2.89918 D40 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D41 0.59911 0.00025 0.00000 -0.00023 -0.00024 0.59887 D42 -2.98744 -0.00015 0.00000 -0.00882 -0.00882 -2.99626 D43 -1.14013 0.00022 0.00000 0.00122 0.00123 -1.13890 D44 -2.78467 0.00015 0.00000 -0.00174 -0.00175 -2.78643 D45 -0.08804 -0.00025 0.00000 -0.01033 -0.01033 -0.09837 D46 1.75927 0.00012 0.00000 -0.00029 -0.00028 1.75899 D47 -0.56733 -0.00029 0.00000 0.00009 0.00009 -0.56724 D48 -2.74877 -0.00025 0.00000 0.00017 0.00018 -2.74859 D49 1.53666 -0.00027 0.00000 0.00150 0.00150 1.53816 D50 3.00395 0.00011 0.00000 0.00811 0.00810 3.01205 D51 0.82251 0.00014 0.00000 0.00818 0.00819 0.83070 D52 -1.17525 0.00012 0.00000 0.00951 0.00951 -1.16574 D53 1.21969 0.00022 0.00000 0.00317 0.00318 1.22287 D54 -0.96174 0.00025 0.00000 0.00325 0.00327 -0.95848 D55 -2.95951 0.00023 0.00000 0.00458 0.00459 -2.95492 D56 0.98803 -0.00011 0.00000 -0.00172 -0.00173 0.98630 D57 -1.26482 0.00010 0.00000 0.00706 0.00707 -1.25775 D58 3.01311 -0.00010 0.00000 0.00593 0.00591 3.01902 D59 -1.13205 -0.00004 0.00000 -0.00105 -0.00104 -1.13309 D60 2.89828 0.00017 0.00000 0.00774 0.00775 2.90604 D61 0.89303 -0.00003 0.00000 0.00660 0.00660 0.89962 D62 3.11276 0.00001 0.00000 0.00062 0.00064 3.11340 D63 0.85992 0.00022 0.00000 0.00941 0.00943 0.86935 D64 -1.14534 0.00002 0.00000 0.00827 0.00828 -1.13706 D65 -0.41804 0.00011 0.00000 0.00573 0.00571 -0.41233 D66 1.77483 0.00015 0.00000 0.00456 0.00453 1.77936 D67 -2.48851 0.00013 0.00000 0.00416 0.00414 -2.48437 D68 -0.45312 0.00014 0.00000 0.00687 0.00684 -0.44628 D69 1.25979 0.00019 0.00000 0.01626 0.01627 1.27606 D70 0.45287 -0.00013 0.00000 -0.00659 -0.00656 0.44631 D71 -1.26020 -0.00019 0.00000 -0.01580 -0.01581 -1.27601 D72 2.59525 0.00007 0.00000 -0.00346 -0.00352 2.59173 D73 -2.59520 -0.00007 0.00000 0.00337 0.00343 -2.59177 D74 -1.57558 -0.00002 0.00000 -0.00397 -0.00397 -1.57955 D75 -0.48285 -0.00017 0.00000 0.00285 0.00298 -0.47986 D76 0.48288 0.00017 0.00000 -0.00289 -0.00303 0.47986 D77 1.57562 0.00002 0.00000 0.00393 0.00393 1.57955 D78 -2.20400 -0.00038 0.00000 -0.03693 -0.03688 -2.24088 D79 1.96261 -0.00043 0.00000 -0.03471 -0.03467 1.92794 D80 -0.12107 -0.00025 0.00000 -0.03829 -0.03831 -0.15938 D81 2.20402 0.00038 0.00000 0.03687 0.03682 2.24083 D82 -1.96258 0.00043 0.00000 0.03461 0.03457 -1.92801 D83 0.12109 0.00025 0.00000 0.03821 0.03823 0.15933 D84 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D85 -1.77250 -0.00001 0.00000 0.00526 0.00528 -1.76722 D86 1.98403 0.00049 0.00000 0.02141 0.02143 2.00546 D87 1.77221 0.00001 0.00000 -0.00466 -0.00467 1.76754 D88 -0.00035 0.00000 0.00000 0.00065 0.00065 0.00030 D89 -2.52700 0.00050 0.00000 0.01680 0.01679 -2.51020 D90 -1.98393 -0.00049 0.00000 -0.02159 -0.02160 -2.00553 D91 2.52670 -0.00050 0.00000 -0.01628 -0.01628 2.51041 D92 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00009 D93 -1.92352 0.00006 0.00000 0.01607 0.01601 -1.90750 D94 0.07564 0.00013 0.00000 0.02401 0.02401 0.09965 D95 2.69217 -0.00041 0.00000 0.00674 0.00670 2.69888 D96 1.92357 -0.00006 0.00000 -0.01609 -0.01603 1.90753 D97 -0.07571 -0.00013 0.00000 -0.02379 -0.02380 -0.09950 D98 -2.69189 0.00041 0.00000 -0.00722 -0.00718 -2.69908 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043379 0.001800 NO RMS Displacement 0.008539 0.001200 NO Predicted change in Energy=-1.120821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726177 0.778407 1.439709 2 6 0 -1.176274 1.365173 0.117464 3 6 0 -2.118828 0.705076 -0.655630 4 6 0 -2.119270 -0.702975 -0.656593 5 6 0 -1.177039 -1.364689 0.115542 6 6 0 -0.726662 -0.780016 1.438635 7 1 0 0.257364 1.183314 1.702089 8 1 0 -1.073931 2.445362 0.023698 9 1 0 -2.684176 1.245930 -1.412125 10 1 0 -2.684969 -1.242440 -1.413814 11 1 0 -1.075443 -2.444827 0.020370 12 1 0 0.256607 -1.185889 1.700520 13 6 0 2.426970 -0.000974 0.339047 14 6 0 0.739690 -0.694001 -1.001338 15 6 0 0.740150 0.694832 -1.000431 16 1 0 3.504551 -0.001123 0.127787 17 1 0 0.460394 -1.344162 -1.813623 18 1 0 0.461063 1.346313 -1.811720 19 1 0 2.256794 -0.001657 1.424512 20 8 0 1.820423 -1.148442 -0.249050 21 8 0 1.821067 1.147647 -0.247485 22 1 0 -1.412987 1.140749 2.217286 23 1 0 -1.413757 -1.143007 2.215654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514997 0.000000 3 C 2.517002 1.386294 0.000000 4 C 2.920562 2.401175 1.408051 0.000000 5 C 2.559210 2.729863 2.401167 1.386311 0.000000 6 C 1.558424 2.559196 2.920543 2.516996 1.515010 7 H 1.095511 2.144627 3.381395 3.843156 3.326704 8 H 2.214669 1.089071 2.140536 3.386378 3.812553 9 H 3.490744 2.151193 1.088314 2.165220 3.379432 10 H 4.007903 3.379441 2.165221 1.088312 2.151216 11 H 3.539174 3.812571 3.386372 2.140538 1.089072 12 H 2.211866 3.326730 3.843161 3.381417 2.144636 13 C 3.429465 3.859899 4.706609 4.706634 3.859865 14 C 3.205537 3.027017 3.201258 2.879685 2.317562 15 C 2.848050 2.317698 2.879713 3.201308 3.026985 16 H 4.497540 4.876165 5.721437 5.721469 4.876140 17 H 4.061703 3.707867 3.491806 2.899053 2.530472 18 H 3.507684 2.530411 2.898891 3.491707 3.707728 19 H 3.083318 3.919510 4.896175 4.896201 3.919499 20 O 3.612455 3.928458 4.372474 3.985689 3.027287 21 O 3.077567 3.027301 3.985626 4.372462 3.928392 22 H 1.098919 2.125007 2.990262 3.486737 3.278753 23 H 2.183275 3.278684 3.486661 2.990180 2.125005 6 7 8 9 10 6 C 0.000000 7 H 2.211873 0.000000 8 H 3.539168 2.486384 0.000000 9 H 4.007886 4.284262 2.468424 0.000000 10 H 3.490740 4.924475 4.273380 2.488371 0.000000 11 H 2.214660 4.215206 4.890191 4.273377 2.468439 12 H 1.095507 2.369204 4.215217 4.924481 4.284290 13 C 3.429490 2.822696 4.282559 5.544834 5.544879 14 C 2.847992 3.326480 3.767694 3.956632 3.492737 15 C 3.205583 2.788425 2.721045 3.492737 3.956684 16 H 4.497573 3.798097 5.192169 6.498216 6.498273 17 H 3.507784 4.334696 4.482231 4.093666 3.172302 18 H 4.061622 3.523480 2.633036 3.172110 4.093591 19 H 3.083352 2.340711 4.363933 5.832339 5.832381 20 O 3.077607 3.418652 4.622456 5.232320 4.654467 21 O 3.612452 2.499455 3.184119 4.654380 5.232322 22 H 2.183272 1.748517 2.574646 3.847026 4.525751 23 H 1.098918 2.910011 4.218595 4.525678 3.846935 11 12 13 14 15 11 H 0.000000 12 H 2.486400 0.000000 13 C 4.282625 2.822783 0.000000 14 C 2.721027 2.788433 2.263589 0.000000 15 C 3.767740 3.326569 2.263562 1.388833 0.000000 16 H 5.192261 3.798196 1.098094 3.065854 3.065802 17 H 2.633209 3.523603 3.210229 1.077276 2.212926 18 H 4.482203 4.334706 3.210260 2.212969 1.077268 19 H 4.364001 2.340798 1.098724 2.943756 2.943749 20 O 3.184218 2.499549 1.424936 1.392996 2.264778 21 O 4.622487 3.418720 1.424945 2.264804 1.392965 22 H 4.218617 2.909955 4.424543 4.284841 3.897248 23 H 2.574581 1.748519 4.424599 3.897176 4.284877 16 17 18 19 20 16 H 0.000000 17 H 3.852236 0.000000 18 H 3.852283 2.690475 0.000000 19 H 1.799553 3.938895 3.938892 0.000000 20 O 2.072349 2.082276 3.242467 2.075174 0.000000 21 O 2.072347 3.242427 2.082284 2.075171 2.296089 22 H 5.463703 5.092403 4.448282 3.924395 4.666706 23 H 5.463775 4.448368 5.092289 3.924479 4.066290 21 22 23 21 O 0.000000 22 H 4.066232 0.000000 23 H 4.666716 2.283757 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787433 0.779241 1.416196 2 6 0 -1.194062 1.364937 0.079474 3 6 0 -2.110561 0.704013 -0.723657 4 6 0 -2.110585 -0.704038 -0.723625 5 6 0 -1.194015 -1.364926 0.079484 6 6 0 -0.787455 -0.779184 1.416223 7 1 0 0.186858 1.184625 1.710416 8 1 0 -1.088994 2.445090 -0.011657 9 1 0 -2.650931 1.244164 -1.498682 10 1 0 -2.650985 -1.244208 -1.498614 11 1 0 -1.089055 -2.445101 -0.011529 12 1 0 0.186804 -1.184579 1.710521 13 6 0 2.400345 0.000020 0.420147 14 6 0 0.758145 -0.694457 -0.974383 15 6 0 0.758194 0.694376 -0.974457 16 1 0 3.484278 0.000041 0.244358 17 1 0 0.505830 -1.345276 -1.794929 18 1 0 0.505699 1.345200 -1.794933 19 1 0 2.194645 0.000054 1.499443 20 8 0 1.813736 -1.148044 -0.186714 21 8 0 1.813698 1.148045 -0.186774 22 1 0 -1.499486 1.141927 2.170559 23 1 0 -1.499576 -1.141829 2.170539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093589 1.0139459 0.9497350 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6374510305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000170 0.002108 -0.000044 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665604 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000504 -0.000014260 0.000017195 2 6 -0.000346466 -0.000043503 -0.000028286 3 6 0.000034214 0.000063436 0.000006353 4 6 0.000045676 -0.000064978 0.000007128 5 6 -0.000357241 0.000048232 -0.000023439 6 6 0.000000350 0.000013763 0.000012805 7 1 0.000008366 -0.000089531 0.000076099 8 1 0.000032172 -0.000005714 0.000013245 9 1 -0.000016185 0.000007047 0.000024989 10 1 -0.000015654 -0.000007574 0.000024415 11 1 0.000037157 0.000006440 0.000009504 12 1 0.000010714 0.000088626 0.000077214 13 6 0.000089983 -0.000000277 -0.000596679 14 6 0.000291272 0.000244110 0.000048832 15 6 0.000272866 -0.000243712 0.000057433 16 1 -0.000069880 -0.000000742 -0.000028671 17 1 -0.000054131 -0.000006891 0.000048418 18 1 -0.000048296 0.000006368 0.000043737 19 1 -0.000193938 0.000000272 -0.000110163 20 8 0.000160210 0.000155920 0.000209695 21 8 0.000165379 -0.000157317 0.000206605 22 1 -0.000023429 -0.000003100 -0.000048444 23 1 -0.000023643 0.000003383 -0.000047985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596679 RMS 0.000132191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320919 RMS 0.000061624 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15475 0.16217 Eigenvalues --- 0.16905 0.18874 0.22982 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33282 0.33972 0.35162 Eigenvalues --- 0.35185 0.36040 0.36144 0.38800 0.38924 Eigenvalues --- 0.40702 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R7 R14 D91 D89 D98 1 -0.56376 -0.56298 -0.17301 0.17294 0.14703 D95 R23 D85 D87 D22 1 -0.14694 0.13292 -0.11392 0.11387 -0.10524 RFO step: Lambda0=2.369634712D-06 Lambda=-7.91960290D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185974 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86293 -0.00003 0.00000 0.00030 0.00030 2.86323 R2 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R3 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R4 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R5 2.61972 -0.00006 0.00000 0.00048 0.00048 2.62019 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 4.37982 0.00024 0.00000 -0.00314 -0.00314 4.37668 R8 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R9 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R10 2.61975 -0.00006 0.00000 0.00037 0.00037 2.62012 R11 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 R12 2.86295 -0.00004 0.00000 0.00023 0.00023 2.86318 R13 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R14 4.37956 0.00023 0.00000 -0.00161 -0.00161 4.37795 R15 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R16 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R17 4.42330 0.00003 0.00000 0.01173 0.01173 4.43503 R18 4.42347 0.00003 0.00000 0.01161 0.01161 4.43507 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R21 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R22 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69161 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R25 2.63238 -0.00001 0.00000 -0.00026 -0.00026 2.63212 R26 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03579 R27 2.63232 -0.00001 0.00000 -0.00008 -0.00008 2.63224 A1 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A2 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A3 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A4 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A5 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A6 1.84395 0.00003 0.00000 0.00038 0.00039 1.84434 A7 2.09936 0.00002 0.00000 -0.00041 -0.00041 2.09895 A8 2.01681 -0.00001 0.00000 -0.00045 -0.00045 2.01636 A9 1.63413 -0.00007 0.00000 0.00100 0.00100 1.63512 A10 2.08077 -0.00001 0.00000 -0.00008 -0.00008 2.08069 A11 1.72692 0.00007 0.00000 0.00062 0.00062 1.72754 A12 1.73923 -0.00002 0.00000 0.00051 0.00051 1.73974 A13 2.06776 -0.00002 0.00000 -0.00028 -0.00028 2.06747 A14 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A15 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A16 2.06772 -0.00002 0.00000 -0.00016 -0.00016 2.06756 A17 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A18 2.09927 0.00000 0.00000 0.00006 0.00006 2.09933 A19 2.09932 0.00002 0.00000 -0.00024 -0.00024 2.09908 A20 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 A21 1.72700 0.00007 0.00000 0.00030 0.00030 1.72730 A22 2.01677 -0.00001 0.00000 -0.00036 -0.00036 2.01641 A23 1.63417 -0.00006 0.00000 0.00068 0.00068 1.63485 A24 1.73935 -0.00002 0.00000 0.00042 0.00042 1.73976 A25 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A26 1.94985 -0.00001 0.00000 -0.00081 -0.00081 1.94904 A27 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A28 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A29 1.87985 -0.00001 0.00000 -0.00018 -0.00018 1.87967 A30 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A31 2.15481 0.00002 0.00000 0.00100 0.00099 2.15580 A32 2.15475 0.00002 0.00000 0.00111 0.00110 2.15585 A33 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A34 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A35 1.91579 -0.00001 0.00000 0.00040 0.00040 1.91618 A36 1.91910 -0.00013 0.00000 -0.00113 -0.00113 1.91797 A37 1.91909 -0.00013 0.00000 -0.00108 -0.00108 1.91801 A38 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A39 1.86435 -0.00002 0.00000 -0.00023 -0.00023 1.86411 A40 1.54509 -0.00007 0.00000 -0.00060 -0.00060 1.54449 A41 1.86187 0.00011 0.00000 0.00294 0.00294 1.86480 A42 2.21943 0.00003 0.00000 -0.00087 -0.00087 2.21857 A43 1.90247 -0.00002 0.00000 -0.00017 -0.00017 1.90230 A44 1.99485 -0.00001 0.00000 -0.00006 -0.00006 1.99479 A45 1.86426 -0.00001 0.00000 0.00014 0.00014 1.86439 A46 1.54491 -0.00007 0.00000 -0.00004 -0.00004 1.54487 A47 1.86178 0.00011 0.00000 0.00306 0.00306 1.86485 A48 2.21953 0.00003 0.00000 -0.00116 -0.00116 2.21837 A49 1.90253 -0.00002 0.00000 -0.00035 -0.00035 1.90218 A50 1.99492 -0.00001 0.00000 -0.00025 -0.00025 1.99467 A51 1.06126 -0.00005 0.00000 -0.00402 -0.00402 1.05724 A52 1.82259 0.00011 0.00000 0.00111 0.00110 1.82369 A53 1.82260 0.00011 0.00000 0.00105 0.00105 1.82365 A54 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 A55 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 D1 0.56710 0.00000 0.00000 0.00162 0.00162 0.56872 D2 -3.01195 0.00001 0.00000 -0.00064 -0.00063 -3.01258 D3 -1.22291 -0.00005 0.00000 0.00036 0.00036 -1.22255 D4 2.74845 -0.00001 0.00000 0.00089 0.00089 2.74934 D5 -0.83059 -0.00001 0.00000 -0.00136 -0.00136 -0.83196 D6 0.95844 -0.00006 0.00000 -0.00036 -0.00036 0.95808 D7 -1.53830 0.00002 0.00000 0.00153 0.00153 -1.53676 D8 1.16584 0.00002 0.00000 -0.00072 -0.00072 1.16512 D9 2.95488 -0.00003 0.00000 0.00028 0.00028 2.95515 D10 0.00007 0.00000 0.00000 -0.00034 -0.00034 -0.00027 D11 2.15946 -0.00001 0.00000 -0.00029 -0.00028 2.15917 D12 -2.08965 0.00001 0.00000 -0.00018 -0.00018 -2.08983 D13 -2.15933 0.00001 0.00000 -0.00039 -0.00039 -2.15972 D14 0.00007 0.00000 0.00000 -0.00034 -0.00034 -0.00027 D15 2.03415 0.00002 0.00000 -0.00023 -0.00023 2.03391 D16 2.08979 -0.00001 0.00000 -0.00055 -0.00055 2.08924 D17 -2.03400 -0.00002 0.00000 -0.00049 -0.00049 -2.03449 D18 0.00008 0.00000 0.00000 -0.00039 -0.00039 -0.00031 D19 -1.77943 0.00005 0.00000 0.00562 0.00562 -1.77380 D20 0.41226 0.00004 0.00000 0.00528 0.00528 0.41754 D21 2.48429 0.00004 0.00000 0.00540 0.00540 2.48969 D22 -0.59872 0.00001 0.00000 -0.00161 -0.00161 -0.60033 D23 2.78651 0.00000 0.00000 -0.00227 -0.00227 2.78423 D24 2.99615 0.00000 0.00000 0.00082 0.00082 2.99697 D25 0.09819 -0.00001 0.00000 0.00015 0.00015 0.09835 D26 1.13897 -0.00002 0.00000 -0.00015 -0.00015 1.13882 D27 -1.75899 -0.00003 0.00000 -0.00081 -0.00081 -1.75980 D28 1.13307 0.00002 0.00000 -0.00015 -0.00015 1.13292 D29 -2.90605 0.00002 0.00000 -0.00137 -0.00137 -2.90742 D30 -0.89964 0.00000 0.00000 -0.00130 -0.00130 -0.90094 D31 -0.98635 0.00000 0.00000 -0.00006 -0.00006 -0.98641 D32 1.25772 0.00000 0.00000 -0.00128 -0.00128 1.25644 D33 -3.01905 -0.00002 0.00000 -0.00121 -0.00121 -3.02027 D34 -3.11342 -0.00001 0.00000 -0.00031 -0.00031 -3.11373 D35 -0.86935 -0.00001 0.00000 -0.00153 -0.00153 -0.87088 D36 1.13706 -0.00003 0.00000 -0.00146 -0.00146 1.13560 D37 -0.00008 0.00000 0.00000 0.00024 0.00024 0.00015 D38 -2.89928 -0.00001 0.00000 -0.00063 -0.00063 -2.89990 D39 2.89918 0.00001 0.00000 0.00088 0.00088 2.90005 D40 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D41 0.59887 -0.00001 0.00000 0.00109 0.00109 0.59997 D42 -2.99626 0.00000 0.00000 -0.00052 -0.00052 -2.99678 D43 -1.13890 0.00002 0.00000 0.00016 0.00016 -1.13874 D44 -2.78643 0.00000 0.00000 0.00199 0.00199 -2.78443 D45 -0.09837 0.00001 0.00000 0.00038 0.00038 -0.09799 D46 1.75899 0.00003 0.00000 0.00106 0.00106 1.76005 D47 -0.56724 0.00000 0.00000 -0.00097 -0.00097 -0.56821 D48 -2.74859 0.00001 0.00000 -0.00025 -0.00025 -2.74884 D49 1.53816 -0.00002 0.00000 -0.00088 -0.00088 1.53728 D50 3.01205 -0.00001 0.00000 0.00050 0.00050 3.01256 D51 0.83070 0.00000 0.00000 0.00122 0.00122 0.83193 D52 -1.16574 -0.00003 0.00000 0.00060 0.00060 -1.16514 D53 1.22287 0.00005 0.00000 -0.00025 -0.00025 1.22263 D54 -0.95848 0.00006 0.00000 0.00047 0.00047 -0.95800 D55 -2.95492 0.00003 0.00000 -0.00016 -0.00015 -2.95507 D56 0.98630 0.00000 0.00000 0.00004 0.00004 0.98634 D57 -1.25775 0.00000 0.00000 0.00124 0.00124 -1.25652 D58 3.01902 0.00002 0.00000 0.00117 0.00117 3.02019 D59 -1.13309 -0.00002 0.00000 0.00009 0.00009 -1.13301 D60 2.90604 -0.00002 0.00000 0.00128 0.00128 2.90732 D61 0.89962 0.00000 0.00000 0.00121 0.00121 0.90084 D62 3.11340 0.00001 0.00000 0.00024 0.00024 3.11364 D63 0.86935 0.00001 0.00000 0.00143 0.00143 0.87078 D64 -1.13706 0.00003 0.00000 0.00137 0.00137 -1.13570 D65 -0.41233 -0.00004 0.00000 -0.00478 -0.00478 -0.41711 D66 1.77936 -0.00005 0.00000 -0.00513 -0.00513 1.77423 D67 -2.48437 -0.00004 0.00000 -0.00486 -0.00486 -2.48924 D68 -0.44628 -0.00004 0.00000 -0.00521 -0.00520 -0.45148 D69 1.27606 0.00002 0.00000 -0.00527 -0.00527 1.27078 D70 0.44631 0.00004 0.00000 0.00498 0.00498 0.45129 D71 -1.27601 -0.00002 0.00000 0.00496 0.00496 -1.27105 D72 2.59173 0.00001 0.00000 0.00196 0.00196 2.59369 D73 -2.59177 -0.00001 0.00000 -0.00190 -0.00190 -2.59366 D74 -1.57955 -0.00001 0.00000 0.00217 0.00217 -1.57738 D75 -0.47986 -0.00003 0.00000 -0.00169 -0.00169 -0.48155 D76 0.47986 0.00003 0.00000 0.00166 0.00166 0.48152 D77 1.57955 0.00002 0.00000 -0.00220 -0.00220 1.57735 D78 -2.24088 -0.00002 0.00000 -0.00034 -0.00034 -2.24122 D79 1.92794 -0.00007 0.00000 -0.00081 -0.00081 1.92713 D80 -0.15938 0.00006 0.00000 0.00073 0.00073 -0.15865 D81 2.24083 0.00002 0.00000 0.00046 0.00046 2.24129 D82 -1.92801 0.00007 0.00000 0.00100 0.00100 -1.92701 D83 0.15933 -0.00006 0.00000 -0.00058 -0.00058 0.15875 D84 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D85 -1.76722 0.00010 0.00000 0.00047 0.00047 -1.76675 D86 2.00546 0.00011 0.00000 0.00347 0.00347 2.00893 D87 1.76754 -0.00010 0.00000 -0.00140 -0.00140 1.76614 D88 0.00030 0.00000 0.00000 -0.00093 -0.00093 -0.00063 D89 -2.51020 0.00001 0.00000 0.00207 0.00207 -2.50813 D90 -2.00553 -0.00011 0.00000 -0.00323 -0.00323 -2.00876 D91 2.51041 -0.00001 0.00000 -0.00276 -0.00275 2.50766 D92 -0.00009 0.00000 0.00000 0.00025 0.00024 0.00015 D93 -1.90750 -0.00008 0.00000 -0.00183 -0.00183 -1.90934 D94 0.09965 -0.00005 0.00000 -0.00066 -0.00066 0.09899 D95 2.69888 -0.00004 0.00000 -0.00254 -0.00254 2.69634 D96 1.90753 0.00008 0.00000 0.00184 0.00184 1.90938 D97 -0.09950 0.00005 0.00000 0.00027 0.00027 -0.09924 D98 -2.69908 0.00005 0.00000 0.00320 0.00320 -2.69588 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009790 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.774904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728278 0.778234 1.440580 2 6 0 -1.175909 1.364812 0.117230 3 6 0 -2.118554 0.704958 -0.656414 4 6 0 -2.119066 -0.702831 -0.657329 5 6 0 -1.177093 -1.364466 0.115542 6 6 0 -0.728751 -0.779959 1.439537 7 1 0 0.255068 1.182316 1.704986 8 1 0 -1.073840 2.445095 0.024158 9 1 0 -2.684001 1.246094 -1.412613 10 1 0 -2.684917 -1.242560 -1.414237 11 1 0 -1.075708 -2.444676 0.020921 12 1 0 0.254427 -1.185000 1.703134 13 6 0 2.430294 -0.000887 0.336119 14 6 0 0.739927 -0.694103 -0.999263 15 6 0 0.740154 0.695087 -0.998209 16 1 0 3.507341 -0.001026 0.122606 17 1 0 0.460130 -1.343480 -1.812004 18 1 0 0.461036 1.345627 -1.810273 19 1 0 2.261567 -0.001643 1.421735 20 8 0 1.822457 -1.148177 -0.249596 21 8 0 1.823045 1.147525 -0.247954 22 1 0 -1.416657 1.140854 2.216577 23 1 0 -1.417115 -1.143192 2.215268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515158 0.000000 3 C 2.517066 1.386547 0.000000 4 C 2.920457 2.400966 1.407790 0.000000 5 C 2.558969 2.729279 2.400996 1.386508 0.000000 6 C 1.558194 2.559002 2.920538 2.517096 1.515131 7 H 1.095520 2.145220 3.382035 3.843284 3.326186 8 H 2.214518 1.089078 2.140719 3.386201 3.812055 9 H 3.490624 2.151478 1.088300 2.165159 3.379505 10 H 4.007746 3.379480 2.165154 1.088303 2.151423 11 H 3.538826 3.812022 3.386223 2.140711 1.089076 12 H 2.211093 3.326033 3.843234 3.381973 2.145205 13 C 3.435614 3.862349 4.709071 4.709176 3.862801 14 C 3.205657 3.025907 3.200911 2.879382 2.316709 15 C 2.847965 2.316038 2.879085 3.200862 3.026224 16 H 4.503862 4.878357 5.723283 5.723398 4.878825 17 H 4.061193 3.705862 3.490143 2.897578 2.529105 18 H 3.507770 2.528878 2.897607 3.490328 3.706323 19 H 3.089942 3.922394 4.899331 4.899400 3.922730 20 O 3.615800 3.929360 4.373920 3.987504 3.029424 21 O 3.081684 3.028910 3.987343 4.373974 3.929765 22 H 1.098876 2.124942 2.989439 3.485956 3.278470 23 H 2.183236 3.278724 3.486292 2.989727 2.124952 6 7 8 9 10 6 C 0.000000 7 H 2.211083 0.000000 8 H 3.538836 2.487125 0.000000 9 H 4.007824 4.285046 2.468710 0.000000 10 H 3.490646 4.924743 4.273564 2.488655 0.000000 11 H 2.214527 4.214512 4.889772 4.273571 2.468667 12 H 1.095527 2.367317 4.214361 4.924678 4.284981 13 C 3.435702 2.829377 4.284752 5.546984 5.547150 14 C 2.848180 3.327011 3.767188 3.957083 3.493217 15 C 3.205628 2.789259 2.719989 3.492876 3.957104 16 H 4.503944 3.805457 5.194268 6.499609 6.499796 17 H 3.507636 4.334849 4.480832 4.092794 3.171707 18 H 4.061400 3.525073 2.632453 3.171640 4.092991 19 H 3.089999 2.346919 4.366313 5.835154 5.835265 20 O 3.081788 3.421739 4.623319 5.233862 4.656364 21 O 3.615866 2.504743 3.185855 4.656137 5.233970 22 H 2.183238 1.748745 2.573960 3.845551 4.524595 23 H 1.098882 2.909394 4.218365 4.524954 3.845842 11 12 13 14 15 11 H 0.000000 12 H 2.487143 0.000000 13 C 4.285265 2.829355 0.000000 14 C 2.720626 2.789200 2.262992 0.000000 15 C 3.767504 3.326847 2.263047 1.389191 0.000000 16 H 5.194814 3.805431 1.098006 3.065538 3.065635 17 H 2.632687 3.524717 3.209132 1.077276 2.212788 18 H 4.481210 4.334834 3.209061 2.212694 1.077291 19 H 4.366702 2.346941 1.098650 2.942129 2.942153 20 O 3.186448 2.504642 1.424359 1.392859 2.264823 21 O 4.623740 3.421693 1.424340 2.264775 1.392923 22 H 4.218196 2.909594 4.431560 4.284805 3.896845 23 H 2.574019 1.748737 4.431548 3.897142 4.284800 16 17 18 19 20 16 H 0.000000 17 H 3.851025 0.000000 18 H 3.850905 2.689107 0.000000 19 H 1.799913 3.937356 3.937376 0.000000 20 O 2.072033 2.082114 3.241641 2.073814 0.000000 21 O 2.072037 3.241743 2.082103 2.073826 2.295702 22 H 5.471230 5.091533 4.447829 3.932735 4.670496 23 H 5.471201 4.447817 5.091822 3.932624 4.070676 21 22 23 21 O 0.000000 22 H 4.070581 0.000000 23 H 4.670491 2.284047 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790773 0.778737 1.416684 2 6 0 -1.193996 1.364627 0.078832 3 6 0 -2.110096 0.704222 -0.725618 4 6 0 -2.110292 -0.703567 -0.725912 5 6 0 -1.194569 -1.364652 0.078342 6 6 0 -0.790894 -0.779457 1.416331 7 1 0 0.183095 1.183151 1.713659 8 1 0 -1.089090 2.444890 -0.011262 9 1 0 -2.650036 1.244898 -1.500557 10 1 0 -2.650392 -1.243757 -1.501083 11 1 0 -1.089856 -2.444882 -0.012345 12 1 0 0.182996 -1.184166 1.712858 13 6 0 2.403141 -0.000189 0.418870 14 6 0 0.758539 -0.694369 -0.972004 15 6 0 0.758450 0.694822 -0.971573 16 1 0 3.486728 -0.000188 0.241513 17 1 0 0.506223 -1.344168 -1.793358 18 1 0 0.506525 1.344939 -1.792815 19 1 0 2.198187 -0.000497 1.498234 20 8 0 1.815474 -1.147871 -0.186333 21 8 0 1.815540 1.147831 -0.185712 22 1 0 -1.504803 1.141552 2.169051 23 1 0 -1.504753 -1.142495 2.168761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100654 1.0129551 0.9488517 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5600283773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000345 0.000031 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668685 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006513 0.000002944 -0.000038905 2 6 -0.000113348 -0.000012293 0.000025176 3 6 0.000040307 0.000053665 0.000007349 4 6 0.000025869 -0.000051611 0.000002344 5 6 -0.000094106 0.000008169 0.000021049 6 6 0.000006078 -0.000001682 -0.000032535 7 1 -0.000001865 -0.000010072 0.000047772 8 1 0.000030578 -0.000006229 -0.000015312 9 1 -0.000004618 0.000004677 0.000007752 10 1 -0.000005085 -0.000004147 0.000008378 11 1 0.000025855 0.000005385 -0.000012912 12 1 -0.000004519 0.000010311 0.000045562 13 6 0.000095428 0.000001137 -0.000002919 14 6 0.000040559 0.000129488 -0.000029757 15 6 0.000067189 -0.000131881 -0.000039168 16 1 -0.000003102 0.000001035 -0.000014814 17 1 -0.000020371 -0.000017951 0.000029019 18 1 -0.000026078 0.000017658 0.000034458 19 1 -0.000016786 0.000000215 0.000010690 20 8 -0.000010342 -0.000069566 -0.000021434 21 8 -0.000014114 0.000070275 -0.000019121 22 1 -0.000012371 0.000000587 -0.000006178 23 1 -0.000011671 -0.000000114 -0.000006494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131881 RMS 0.000039555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049759 RMS 0.000012910 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00054 0.00104 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18891 0.23025 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35162 Eigenvalues --- 0.35185 0.36040 0.36144 0.38800 0.38924 Eigenvalues --- 0.40702 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R14 R7 D89 D91 D95 1 -0.56889 -0.56444 0.17034 -0.16811 -0.14703 D98 R23 D87 D85 D41 1 0.14493 0.13202 0.11937 -0.11630 0.10544 RFO step: Lambda0=2.250279405D-07 Lambda=-1.04742058D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128521 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86323 -0.00001 0.00000 -0.00020 -0.00020 2.86303 R2 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R3 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R4 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R5 2.62019 -0.00004 0.00000 -0.00003 -0.00003 2.62017 R6 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R7 4.37668 0.00004 0.00000 0.00163 0.00163 4.37831 R8 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R9 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R10 2.62012 -0.00004 0.00000 0.00037 0.00037 2.62049 R11 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05657 R12 2.86318 -0.00001 0.00000 0.00009 0.00009 2.86327 R13 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R14 4.37795 0.00004 0.00000 -0.00488 -0.00489 4.37306 R15 2.07025 0.00002 0.00000 -0.00001 -0.00001 2.07024 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R17 4.43503 0.00001 0.00000 0.00894 0.00894 4.44397 R18 4.43507 0.00002 0.00000 0.00911 0.00912 4.44419 R19 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R20 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R21 2.69165 0.00004 0.00000 0.00022 0.00022 2.69187 R22 2.69161 0.00003 0.00000 0.00044 0.00044 2.69205 R23 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R24 2.03576 -0.00001 0.00000 0.00006 0.00006 2.03581 R25 2.63212 0.00002 0.00000 0.00039 0.00039 2.63252 R26 2.03579 -0.00001 0.00000 -0.00010 -0.00010 2.03568 R27 2.63224 0.00002 0.00000 -0.00030 -0.00030 2.63195 A1 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A2 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A3 1.87964 -0.00001 0.00000 -0.00013 -0.00013 1.87950 A4 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A5 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A6 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84418 A7 2.09895 0.00000 0.00000 0.00001 0.00001 2.09896 A8 2.01636 0.00000 0.00000 0.00018 0.00018 2.01654 A9 1.63512 0.00000 0.00000 0.00019 0.00019 1.63531 A10 2.08069 0.00000 0.00000 0.00026 0.00026 2.08095 A11 1.72754 0.00000 0.00000 -0.00071 -0.00071 1.72683 A12 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A13 2.06747 0.00000 0.00000 0.00013 0.00013 2.06760 A14 2.09936 0.00000 0.00000 -0.00006 -0.00006 2.09930 A15 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A16 2.06756 -0.00001 0.00000 -0.00035 -0.00035 2.06721 A17 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A18 2.09933 0.00000 0.00000 0.00015 0.00015 2.09947 A19 2.09908 0.00000 0.00000 -0.00068 -0.00068 2.09840 A20 2.08074 0.00000 0.00000 0.00002 0.00002 2.08076 A21 1.72730 0.00000 0.00000 0.00059 0.00059 1.72789 A22 2.01641 0.00000 0.00000 -0.00012 -0.00012 2.01629 A23 1.63485 0.00000 0.00000 0.00163 0.00163 1.63648 A24 1.73976 -0.00001 0.00000 -0.00047 -0.00047 1.73930 A25 1.96758 0.00000 0.00000 -0.00002 -0.00002 1.96756 A26 1.94904 -0.00001 0.00000 -0.00017 -0.00017 1.94887 A27 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90730 A28 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A29 1.87967 -0.00001 0.00000 -0.00038 -0.00038 1.87930 A30 1.84431 0.00000 0.00000 0.00000 0.00000 1.84431 A31 2.15580 0.00001 0.00000 0.00028 0.00028 2.15608 A32 2.15585 0.00001 0.00000 -0.00011 -0.00012 2.15573 A33 1.92068 0.00002 0.00000 0.00021 0.00021 1.92089 A34 1.91615 0.00000 0.00000 0.00007 0.00007 1.91622 A35 1.91618 0.00000 0.00000 -0.00010 -0.00010 1.91608 A36 1.91797 -0.00001 0.00000 0.00002 0.00002 1.91799 A37 1.91801 -0.00001 0.00000 -0.00020 -0.00020 1.91781 A38 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A39 1.86411 0.00000 0.00000 0.00078 0.00078 1.86490 A40 1.54449 -0.00002 0.00000 0.00055 0.00055 1.54504 A41 1.86480 0.00000 0.00000 0.00089 0.00089 1.86569 A42 2.21857 0.00001 0.00000 -0.00057 -0.00057 2.21800 A43 1.90230 0.00002 0.00000 -0.00025 -0.00025 1.90205 A44 1.99479 -0.00002 0.00000 -0.00054 -0.00054 1.99425 A45 1.86439 0.00000 0.00000 -0.00067 -0.00067 1.86373 A46 1.54487 -0.00002 0.00000 -0.00158 -0.00158 1.54329 A47 1.86485 0.00000 0.00000 0.00055 0.00055 1.86540 A48 2.21837 0.00001 0.00000 0.00052 0.00052 2.21888 A49 1.90218 0.00002 0.00000 0.00044 0.00044 1.90262 A50 1.99467 -0.00002 0.00000 0.00015 0.00015 1.99482 A51 1.05724 -0.00001 0.00000 -0.00254 -0.00254 1.05471 A52 1.82369 0.00001 0.00000 -0.00043 -0.00043 1.82326 A53 1.82365 0.00001 0.00000 -0.00010 -0.00010 1.82355 A54 1.86544 -0.00001 0.00000 0.00008 0.00008 1.86552 A55 1.86547 -0.00002 0.00000 -0.00005 -0.00005 1.86542 D1 0.56872 0.00000 0.00000 -0.00050 -0.00050 0.56822 D2 -3.01258 0.00001 0.00000 0.00065 0.00065 -3.01193 D3 -1.22255 0.00000 0.00000 0.00022 0.00022 -1.22234 D4 2.74934 0.00000 0.00000 -0.00026 -0.00026 2.74909 D5 -0.83196 0.00001 0.00000 0.00089 0.00089 -0.83107 D6 0.95808 0.00000 0.00000 0.00046 0.00046 0.95853 D7 -1.53676 0.00000 0.00000 -0.00019 -0.00019 -1.53695 D8 1.16512 0.00001 0.00000 0.00096 0.00096 1.16608 D9 2.95515 0.00000 0.00000 0.00053 0.00053 2.95568 D10 -0.00027 0.00000 0.00000 0.00150 0.00150 0.00123 D11 2.15917 0.00001 0.00000 0.00220 0.00220 2.16138 D12 -2.08983 0.00001 0.00000 0.00205 0.00205 -2.08778 D13 -2.15972 -0.00001 0.00000 0.00084 0.00084 -2.15888 D14 -0.00027 0.00000 0.00000 0.00154 0.00154 0.00127 D15 2.03391 0.00000 0.00000 0.00139 0.00139 2.03530 D16 2.08924 -0.00001 0.00000 0.00119 0.00119 2.09043 D17 -2.03449 0.00000 0.00000 0.00189 0.00189 -2.03261 D18 -0.00031 0.00000 0.00000 0.00173 0.00173 0.00143 D19 -1.77380 0.00001 0.00000 0.00223 0.00223 -1.77157 D20 0.41754 0.00001 0.00000 0.00248 0.00248 0.42003 D21 2.48969 0.00001 0.00000 0.00216 0.00216 2.49186 D22 -0.60033 0.00000 0.00000 0.00006 0.00006 -0.60026 D23 2.78423 0.00000 0.00000 -0.00045 -0.00045 2.78378 D24 2.99697 -0.00001 0.00000 -0.00110 -0.00110 2.99587 D25 0.09835 -0.00001 0.00000 -0.00162 -0.00162 0.09673 D26 1.13882 0.00000 0.00000 -0.00015 -0.00015 1.13867 D27 -1.75980 0.00000 0.00000 -0.00067 -0.00067 -1.76047 D28 1.13292 0.00000 0.00000 -0.00005 -0.00005 1.13287 D29 -2.90742 0.00001 0.00000 -0.00022 -0.00022 -2.90763 D30 -0.90094 -0.00002 0.00000 -0.00050 -0.00050 -0.90144 D31 -0.98641 0.00000 0.00000 0.00002 0.00002 -0.98639 D32 1.25644 0.00000 0.00000 -0.00014 -0.00014 1.25630 D33 -3.02027 -0.00002 0.00000 -0.00043 -0.00043 -3.02070 D34 -3.11373 0.00000 0.00000 0.00010 0.00010 -3.11363 D35 -0.87088 0.00001 0.00000 -0.00006 -0.00006 -0.87095 D36 1.13560 -0.00002 0.00000 -0.00035 -0.00035 1.13524 D37 0.00015 0.00000 0.00000 -0.00087 -0.00087 -0.00071 D38 -2.89990 0.00000 0.00000 -0.00050 -0.00050 -2.90040 D39 2.90005 0.00000 0.00000 -0.00037 -0.00037 2.89968 D40 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 0.59997 0.00000 0.00000 0.00194 0.00194 0.60190 D42 -2.99678 0.00001 0.00000 -0.00001 -0.00001 -2.99679 D43 -1.13874 0.00000 0.00000 -0.00018 -0.00018 -1.13892 D44 -2.78443 0.00000 0.00000 0.00156 0.00156 -2.78287 D45 -0.09799 0.00001 0.00000 -0.00038 -0.00038 -0.09837 D46 1.76005 0.00000 0.00000 -0.00056 -0.00056 1.75949 D47 -0.56821 0.00000 0.00000 -0.00230 -0.00230 -0.57050 D48 -2.74884 0.00000 0.00000 -0.00254 -0.00254 -2.75138 D49 1.53728 0.00000 0.00000 -0.00267 -0.00267 1.53461 D50 3.01256 -0.00001 0.00000 -0.00046 -0.00046 3.01209 D51 0.83193 -0.00001 0.00000 -0.00071 -0.00071 0.83122 D52 -1.16514 -0.00001 0.00000 -0.00084 -0.00084 -1.16598 D53 1.22263 0.00000 0.00000 -0.00074 -0.00074 1.22189 D54 -0.95800 0.00000 0.00000 -0.00098 -0.00098 -0.95899 D55 -2.95507 0.00000 0.00000 -0.00111 -0.00111 -2.95618 D56 0.98634 0.00000 0.00000 0.00028 0.00028 0.98662 D57 -1.25652 0.00000 0.00000 0.00052 0.00052 -1.25599 D58 3.02019 0.00002 0.00000 0.00081 0.00081 3.02100 D59 -1.13301 0.00000 0.00000 0.00051 0.00051 -1.13250 D60 2.90732 0.00000 0.00000 0.00075 0.00075 2.90807 D61 0.90084 0.00002 0.00000 0.00104 0.00104 0.90187 D62 3.11364 0.00000 0.00000 0.00035 0.00035 3.11399 D63 0.87078 -0.00001 0.00000 0.00059 0.00059 0.87137 D64 -1.13570 0.00002 0.00000 0.00088 0.00088 -1.13482 D65 -0.41711 -0.00001 0.00000 -0.00483 -0.00483 -0.42195 D66 1.77423 -0.00001 0.00000 -0.00450 -0.00451 1.76972 D67 -2.48924 -0.00001 0.00000 -0.00464 -0.00464 -2.49387 D68 -0.45148 -0.00001 0.00000 -0.00315 -0.00315 -0.45463 D69 1.27078 -0.00001 0.00000 -0.00348 -0.00348 1.26730 D70 0.45129 0.00001 0.00000 0.00419 0.00419 0.45548 D71 -1.27105 0.00001 0.00000 0.00508 0.00508 -1.26597 D72 2.59369 0.00000 0.00000 0.00123 0.00123 2.59492 D73 -2.59366 0.00000 0.00000 -0.00150 -0.00150 -2.59516 D74 -1.57738 0.00001 0.00000 0.00146 0.00146 -1.57593 D75 -0.48155 0.00001 0.00000 -0.00128 -0.00128 -0.48283 D76 0.48152 -0.00001 0.00000 0.00136 0.00135 0.48287 D77 1.57735 -0.00001 0.00000 -0.00138 -0.00138 1.57597 D78 -2.24122 0.00000 0.00000 0.00103 0.00103 -2.24019 D79 1.92713 -0.00002 0.00000 0.00072 0.00072 1.92785 D80 -0.15865 0.00000 0.00000 0.00095 0.00095 -0.15770 D81 2.24129 0.00000 0.00000 -0.00146 -0.00146 2.23983 D82 -1.92701 0.00002 0.00000 -0.00140 -0.00140 -1.92841 D83 0.15875 0.00000 0.00000 -0.00149 -0.00149 0.15726 D84 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D85 -1.76675 0.00002 0.00000 0.00235 0.00235 -1.76441 D86 2.00893 0.00000 0.00000 0.00044 0.00043 2.00936 D87 1.76614 -0.00002 0.00000 0.00105 0.00105 1.76719 D88 -0.00063 0.00000 0.00000 0.00348 0.00348 0.00285 D89 -2.50813 -0.00001 0.00000 0.00156 0.00156 -2.50657 D90 -2.00876 -0.00001 0.00000 -0.00140 -0.00140 -2.01015 D91 2.50766 0.00002 0.00000 0.00103 0.00103 2.50868 D92 0.00015 0.00000 0.00000 -0.00089 -0.00089 -0.00073 D93 -1.90934 -0.00001 0.00000 -0.00130 -0.00130 -1.91064 D94 0.09899 0.00000 0.00000 -0.00005 -0.00005 0.09895 D95 2.69634 0.00002 0.00000 -0.00218 -0.00218 2.69416 D96 1.90938 0.00001 0.00000 0.00119 0.00119 1.91057 D97 -0.09924 0.00000 0.00000 0.00146 0.00146 -0.09778 D98 -2.69588 -0.00002 0.00000 -0.00031 -0.00031 -2.69619 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006889 0.001800 NO RMS Displacement 0.001285 0.001200 NO Predicted change in Energy=-4.111936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729398 0.778516 1.441195 2 6 0 -1.176462 1.365028 0.117746 3 6 0 -2.118338 0.704869 -0.656550 4 6 0 -2.118413 -0.702889 -0.657711 5 6 0 -1.175738 -1.364029 0.115083 6 6 0 -0.729901 -0.779641 1.440028 7 1 0 0.253756 1.182437 1.706708 8 1 0 -1.073856 2.445211 0.024282 9 1 0 -2.683839 1.246010 -1.412716 10 1 0 -2.683949 -1.242770 -1.414728 11 1 0 -1.073730 -2.444183 0.020514 12 1 0 0.252640 -1.184546 1.706178 13 6 0 2.431921 -0.001348 0.334735 14 6 0 0.739227 -0.694413 -0.998330 15 6 0 0.740408 0.694800 -0.997800 16 1 0 3.508522 -0.001594 0.118994 17 1 0 0.459832 -1.343431 -1.811534 18 1 0 0.460012 1.345638 -1.809112 19 1 0 2.265213 -0.001824 1.420667 20 8 0 1.822639 -1.148684 -0.249669 21 8 0 1.823596 1.147310 -0.248308 22 1 0 -1.418380 1.140965 2.216774 23 1 0 -1.420200 -1.142831 2.214056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515051 0.000000 3 C 2.516964 1.386533 0.000000 4 C 2.920501 2.401017 1.407758 0.000000 5 C 2.558963 2.729058 2.400885 1.386705 0.000000 6 C 1.558158 2.558799 2.920131 2.516816 1.515176 7 H 1.095555 2.145615 3.382290 3.843451 3.325840 8 H 2.214535 1.089064 2.140857 3.386259 3.811684 9 H 3.490444 2.151433 1.088307 2.165167 3.379473 10 H 4.007762 3.379585 2.165189 1.088291 2.151679 11 H 3.538741 3.811836 3.386170 2.140901 1.089074 12 H 2.210933 3.326526 3.843684 3.382581 2.145708 13 C 3.438950 3.864517 4.710227 4.709845 3.862687 14 C 3.205879 3.026018 3.200076 2.877881 2.314123 15 C 2.848865 2.316903 2.879060 3.200321 3.024715 16 H 4.507410 4.880239 5.723820 5.723415 4.878374 17 H 4.061671 3.706121 3.489482 2.896369 2.527324 18 H 3.507252 2.528083 2.896010 3.488619 3.704119 19 H 3.094680 3.925687 4.902016 4.901767 3.924321 20 O 3.617459 3.930439 4.374072 3.987119 3.028148 21 O 3.083538 3.030140 3.987639 4.373818 3.928725 22 H 1.098904 2.124770 2.989333 3.486045 3.278868 23 H 2.183139 3.277695 3.484504 2.987992 2.124707 6 7 8 9 10 6 C 0.000000 7 H 2.210984 0.000000 8 H 3.538688 2.487510 0.000000 9 H 4.007404 4.285360 2.468825 0.000000 10 H 3.490332 4.924946 4.273681 2.488780 0.000000 11 H 2.214483 4.214005 4.889396 4.273654 2.469031 12 H 1.095523 2.366983 4.214677 4.925242 4.285673 13 C 3.438682 2.833383 4.286316 5.548016 5.547420 14 C 2.848016 3.327984 3.766994 3.956556 3.491735 15 C 3.206056 2.790875 2.720321 3.493059 3.956543 16 H 4.507185 3.810022 5.195576 6.499845 6.499193 17 H 3.507988 4.335955 4.480651 4.092301 3.170323 18 H 4.060741 3.525644 2.631187 3.170308 4.091440 19 H 3.094525 2.351649 4.368896 5.837659 5.837260 20 O 3.083299 3.423877 4.623939 5.234079 4.655700 21 O 3.617177 2.507532 3.186547 4.656454 5.233639 22 H 2.183133 1.748692 2.574252 3.845208 4.524562 23 H 1.098880 2.909708 4.217714 4.522922 3.843842 11 12 13 14 15 11 H 0.000000 12 H 2.487450 0.000000 13 C 4.284363 2.833740 0.000000 14 C 2.717822 2.791302 2.263319 0.000000 15 C 3.765804 3.328867 2.263070 1.389214 0.000000 16 H 5.193551 3.810419 1.098004 3.065518 3.065069 17 H 2.630564 3.527389 3.208862 1.077306 2.212527 18 H 4.479134 4.336139 3.209186 2.212947 1.077237 19 H 4.367389 2.351764 1.098654 2.942764 2.942668 20 O 3.184379 2.508291 1.424477 1.393067 2.264808 21 O 4.622293 3.424247 1.424574 2.265024 1.392767 22 H 4.218487 2.908782 4.435286 4.284948 3.897809 23 H 2.573943 1.748734 4.435501 3.896618 4.284989 16 17 18 19 20 16 H 0.000000 17 H 3.849932 0.000000 18 H 3.850460 2.689070 0.000000 19 H 1.800047 3.937821 3.937750 0.000000 20 O 2.072180 2.081968 3.241953 2.073929 0.000000 21 O 2.072165 3.241500 2.082020 2.073888 2.295995 22 H 5.475443 5.091873 4.447247 3.938097 4.672263 23 H 5.475765 4.447487 5.090536 3.938734 4.072589 21 22 23 21 O 0.000000 22 H 4.072723 0.000000 23 H 4.672279 2.283799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792834 0.780593 1.415961 2 6 0 -1.195171 1.364584 0.077133 3 6 0 -2.109935 0.702538 -0.727462 4 6 0 -2.109195 -0.705220 -0.726206 5 6 0 -1.192853 -1.364472 0.079185 6 6 0 -0.792440 -0.777564 1.417455 7 1 0 0.180547 1.185563 1.713904 8 1 0 -1.090055 2.444670 -0.014660 9 1 0 -2.649816 1.242049 -1.503264 10 1 0 -2.648487 -1.246730 -1.501002 11 1 0 -1.087108 -2.444723 -0.010021 12 1 0 0.180753 -1.181417 1.717404 13 6 0 2.404552 0.000776 0.418475 14 6 0 0.758331 -0.695583 -0.969925 15 6 0 0.758729 0.693630 -0.971741 16 1 0 3.487839 0.000818 0.239298 17 1 0 0.506978 -1.346152 -1.791003 18 1 0 0.505595 1.342917 -1.793196 19 1 0 2.201185 0.002042 1.498142 20 8 0 1.816032 -1.147922 -0.184244 21 8 0 1.815678 1.148071 -0.186795 22 1 0 -1.507872 1.143940 2.167153 23 1 0 -1.508341 -1.139859 2.168299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100590 1.0126765 0.9486101 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5202805240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000646 0.000193 -0.000152 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668865 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007538 0.000002480 0.000025871 2 6 0.000054206 0.000002777 -0.000011980 3 6 -0.000037571 -0.000016518 -0.000012574 4 6 0.000034562 0.000005525 0.000004547 5 6 -0.000033552 0.000020112 0.000011179 6 6 -0.000005450 -0.000008902 -0.000002442 7 1 0.000003671 0.000004716 -0.000014299 8 1 -0.000014174 0.000002477 0.000003024 9 1 -0.000001371 -0.000002066 0.000000719 10 1 0.000001689 -0.000000396 -0.000002662 11 1 0.000010078 0.000002019 -0.000011762 12 1 0.000016496 -0.000006700 -0.000005973 13 6 -0.000044367 -0.000004381 -0.000039062 14 6 0.000063272 -0.000023233 -0.000008014 15 6 -0.000065117 0.000033111 0.000034992 16 1 -0.000000940 -0.000004762 -0.000003818 17 1 -0.000013600 -0.000002937 0.000012890 18 1 0.000017641 0.000002785 -0.000014499 19 1 -0.000011876 0.000000124 -0.000001342 20 8 -0.000000025 0.000049299 0.000021281 21 8 0.000027062 -0.000053743 0.000011514 22 1 0.000004316 -0.000002600 -0.000000189 23 1 0.000002589 0.000000813 0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065117 RMS 0.000021595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047326 RMS 0.000007468 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03921 0.00065 0.00120 0.00212 0.00369 Eigenvalues --- 0.00511 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02291 0.02353 0.02511 Eigenvalues --- 0.02900 0.03108 0.03312 0.03321 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12715 0.15478 0.16199 Eigenvalues --- 0.16906 0.18892 0.23008 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33288 0.33982 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38801 0.38924 Eigenvalues --- 0.40707 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R14 R7 D89 D91 D95 1 -0.56937 -0.56066 0.17333 -0.16984 -0.14993 D98 R23 D87 D85 D41 1 0.14657 0.13145 0.11811 -0.11377 0.10698 RFO step: Lambda0=8.904242864D-09 Lambda=-4.14794515D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075198 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86303 0.00001 0.00000 0.00025 0.00025 2.86328 R2 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R3 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R4 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R5 2.62017 0.00003 0.00000 0.00033 0.00033 2.62049 R6 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R7 4.37831 -0.00002 0.00000 -0.00530 -0.00531 4.37301 R8 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R9 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R10 2.62049 -0.00002 0.00000 -0.00036 -0.00036 2.62013 R11 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R12 2.86327 -0.00001 0.00000 -0.00024 -0.00024 2.86302 R13 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R14 4.37306 -0.00001 0.00000 0.00542 0.00542 4.37848 R15 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R16 2.07658 0.00000 0.00000 0.00004 0.00004 2.07663 R17 4.44397 0.00000 0.00000 0.00124 0.00124 4.44522 R18 4.44419 -0.00001 0.00000 0.00110 0.00110 4.44529 R19 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R20 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07614 R21 2.69187 -0.00005 0.00000 0.00008 0.00008 2.69195 R22 2.69205 -0.00004 0.00000 -0.00030 -0.00030 2.69176 R23 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R24 2.03581 0.00000 0.00000 -0.00014 -0.00014 2.03567 R25 2.63252 -0.00002 0.00000 -0.00062 -0.00062 2.63189 R26 2.03568 0.00001 0.00000 0.00013 0.00013 2.03582 R27 2.63195 -0.00001 0.00000 0.00056 0.00056 2.63251 A1 1.96749 0.00000 0.00000 0.00005 0.00005 1.96755 A2 1.91111 -0.00001 0.00000 0.00000 0.00000 1.91111 A3 1.87950 0.00000 0.00000 -0.00018 -0.00018 1.87932 A4 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A5 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A6 1.84418 0.00000 0.00000 0.00013 0.00013 1.84431 A7 2.09896 0.00000 0.00000 -0.00052 -0.00052 2.09844 A8 2.01654 0.00000 0.00000 -0.00024 -0.00024 2.01630 A9 1.63531 0.00000 0.00000 0.00116 0.00116 1.63647 A10 2.08095 0.00000 0.00000 -0.00023 -0.00023 2.08072 A11 1.72683 0.00000 0.00000 0.00104 0.00104 1.72788 A12 1.73924 0.00000 0.00000 0.00003 0.00003 1.73927 A13 2.06760 -0.00001 0.00000 -0.00041 -0.00041 2.06719 A14 2.09930 0.00001 0.00000 0.00017 0.00017 2.09948 A15 2.09051 0.00000 0.00000 0.00006 0.00006 2.09057 A16 2.06721 0.00001 0.00000 0.00040 0.00040 2.06761 A17 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A18 2.09947 0.00000 0.00000 -0.00018 -0.00018 2.09930 A19 2.09840 0.00001 0.00000 0.00061 0.00061 2.09900 A20 2.08076 0.00000 0.00000 0.00019 0.00019 2.08095 A21 1.72789 0.00000 0.00000 -0.00112 -0.00112 1.72677 A22 2.01629 0.00000 0.00000 0.00029 0.00029 2.01657 A23 1.63648 0.00000 0.00000 -0.00115 -0.00115 1.63533 A24 1.73930 -0.00001 0.00000 -0.00016 -0.00016 1.73913 A25 1.96756 0.00000 0.00000 -0.00008 -0.00008 1.96749 A26 1.94887 0.00000 0.00000 0.00004 0.00004 1.94890 A27 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A28 1.91112 0.00000 0.00000 0.00003 0.00003 1.91115 A29 1.87930 0.00000 0.00000 0.00020 0.00020 1.87949 A30 1.84431 0.00000 0.00000 -0.00014 -0.00014 1.84417 A31 2.15608 -0.00001 0.00000 -0.00019 -0.00019 2.15589 A32 2.15573 -0.00001 0.00000 0.00037 0.00037 2.15610 A33 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A34 1.91622 0.00000 0.00000 -0.00014 -0.00014 1.91608 A35 1.91608 0.00000 0.00000 0.00015 0.00015 1.91623 A36 1.91799 0.00000 0.00000 -0.00020 -0.00020 1.91778 A37 1.91781 0.00000 0.00000 0.00017 0.00017 1.91798 A38 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A39 1.86490 -0.00001 0.00000 -0.00122 -0.00122 1.86367 A40 1.54504 -0.00001 0.00000 -0.00190 -0.00190 1.54314 A41 1.86569 0.00000 0.00000 -0.00032 -0.00032 1.86537 A42 2.21800 0.00000 0.00000 0.00099 0.00099 2.21898 A43 1.90205 0.00000 0.00000 0.00058 0.00058 1.90263 A44 1.99425 0.00000 0.00000 0.00060 0.00060 1.99485 A45 1.86373 0.00000 0.00000 0.00121 0.00121 1.86493 A46 1.54329 0.00000 0.00000 0.00173 0.00173 1.54503 A47 1.86540 0.00001 0.00000 0.00032 0.00032 1.86572 A48 2.21888 0.00000 0.00000 -0.00084 -0.00085 2.21804 A49 1.90262 -0.00002 0.00000 -0.00062 -0.00062 1.90200 A50 1.99482 0.00001 0.00000 -0.00058 -0.00058 1.99424 A51 1.05471 0.00001 0.00000 -0.00029 -0.00029 1.05442 A52 1.82326 0.00000 0.00000 -0.00004 -0.00004 1.82322 A53 1.82355 0.00000 0.00000 -0.00051 -0.00051 1.82304 A54 1.86552 0.00000 0.00000 -0.00007 -0.00007 1.86545 A55 1.86542 0.00001 0.00000 0.00015 0.00015 1.86557 D1 0.56822 0.00000 0.00000 0.00220 0.00220 0.57041 D2 -3.01193 0.00000 0.00000 -0.00021 -0.00021 -3.01215 D3 -1.22234 0.00000 0.00000 0.00036 0.00036 -1.22197 D4 2.74909 0.00000 0.00000 0.00220 0.00220 2.75128 D5 -0.83107 -0.00001 0.00000 -0.00021 -0.00021 -0.83128 D6 0.95853 0.00000 0.00000 0.00036 0.00036 0.95890 D7 -1.53695 0.00000 0.00000 0.00225 0.00225 -1.53471 D8 1.16608 0.00000 0.00000 -0.00016 -0.00016 1.16592 D9 2.95568 0.00000 0.00000 0.00041 0.00041 2.95609 D10 0.00123 0.00000 0.00000 -0.00238 -0.00238 -0.00115 D11 2.16138 -0.00001 0.00000 -0.00238 -0.00238 2.15900 D12 -2.08778 0.00000 0.00000 -0.00255 -0.00255 -2.09032 D13 -2.15888 0.00001 0.00000 -0.00240 -0.00240 -2.16127 D14 0.00127 0.00000 0.00000 -0.00239 -0.00239 -0.00112 D15 2.03530 0.00000 0.00000 -0.00256 -0.00256 2.03274 D16 2.09043 0.00000 0.00000 -0.00256 -0.00256 2.08788 D17 -2.03261 0.00000 0.00000 -0.00255 -0.00255 -2.03516 D18 0.00143 0.00000 0.00000 -0.00272 -0.00272 -0.00130 D19 -1.77157 0.00000 0.00000 0.00195 0.00195 -1.76962 D20 0.42003 0.00000 0.00000 0.00200 0.00199 0.42202 D21 2.49186 0.00000 0.00000 0.00209 0.00209 2.49395 D22 -0.60026 0.00000 0.00000 -0.00164 -0.00163 -0.60190 D23 2.78378 0.00000 0.00000 -0.00086 -0.00086 2.78292 D24 2.99587 0.00000 0.00000 0.00087 0.00087 2.99674 D25 0.09673 0.00000 0.00000 0.00164 0.00164 0.09837 D26 1.13867 0.00000 0.00000 0.00025 0.00025 1.13892 D27 -1.76047 0.00000 0.00000 0.00102 0.00102 -1.75945 D28 1.13287 0.00000 0.00000 -0.00033 -0.00033 1.13254 D29 -2.90763 0.00000 0.00000 -0.00035 -0.00035 -2.90799 D30 -0.90144 0.00001 0.00000 -0.00037 -0.00037 -0.90181 D31 -0.98639 0.00000 0.00000 -0.00024 -0.00024 -0.98663 D32 1.25630 0.00000 0.00000 -0.00026 -0.00026 1.25604 D33 -3.02070 0.00001 0.00000 -0.00028 -0.00028 -3.02098 D34 -3.11363 0.00000 0.00000 -0.00032 -0.00032 -3.11395 D35 -0.87095 0.00000 0.00000 -0.00034 -0.00034 -0.87128 D36 1.13524 0.00001 0.00000 -0.00035 -0.00035 1.13489 D37 -0.00071 0.00001 0.00000 0.00151 0.00151 0.00079 D38 -2.90040 0.00000 0.00000 0.00079 0.00079 -2.89961 D39 2.89968 0.00000 0.00000 0.00076 0.00076 2.90044 D40 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D41 0.60190 -0.00001 0.00000 -0.00172 -0.00172 0.60018 D42 -2.99679 0.00000 0.00000 0.00101 0.00101 -2.99577 D43 -1.13892 -0.00001 0.00000 0.00017 0.00017 -1.13875 D44 -2.78287 0.00000 0.00000 -0.00098 -0.00098 -2.78385 D45 -0.09837 0.00001 0.00000 0.00175 0.00175 -0.09662 D46 1.75949 0.00000 0.00000 0.00091 0.00091 1.76041 D47 -0.57050 0.00000 0.00000 0.00228 0.00228 -0.56822 D48 -2.75138 0.00000 0.00000 0.00227 0.00227 -2.74911 D49 1.53461 0.00000 0.00000 0.00231 0.00231 1.53692 D50 3.01209 -0.00001 0.00000 -0.00033 -0.00033 3.01177 D51 0.83122 0.00000 0.00000 -0.00034 -0.00034 0.83088 D52 -1.16598 0.00000 0.00000 -0.00030 -0.00030 -1.16628 D53 1.22189 0.00000 0.00000 0.00038 0.00038 1.22227 D54 -0.95899 0.00000 0.00000 0.00037 0.00037 -0.95862 D55 -2.95618 0.00000 0.00000 0.00041 0.00041 -2.95577 D56 0.98662 0.00000 0.00000 -0.00019 -0.00019 0.98643 D57 -1.25599 0.00000 0.00000 -0.00029 -0.00029 -1.25629 D58 3.02100 0.00000 0.00000 -0.00028 -0.00027 3.02072 D59 -1.13250 -0.00001 0.00000 -0.00036 -0.00036 -1.13286 D60 2.90807 -0.00001 0.00000 -0.00046 -0.00046 2.90760 D61 0.90187 -0.00001 0.00000 -0.00044 -0.00044 0.90143 D62 3.11399 0.00000 0.00000 -0.00037 -0.00037 3.11362 D63 0.87137 0.00000 0.00000 -0.00048 -0.00048 0.87089 D64 -1.13482 0.00000 0.00000 -0.00046 -0.00046 -1.13528 D65 -0.42195 0.00000 0.00000 0.00168 0.00168 -0.42027 D66 1.76972 0.00000 0.00000 0.00163 0.00163 1.77135 D67 -2.49387 0.00000 0.00000 0.00180 0.00180 -2.49208 D68 -0.45463 0.00000 0.00000 -0.00095 -0.00095 -0.45557 D69 1.26730 0.00000 0.00000 -0.00156 -0.00156 1.26574 D70 0.45548 0.00000 0.00000 -0.00069 -0.00069 0.45479 D71 -1.26597 0.00000 0.00000 -0.00086 -0.00086 -1.26684 D72 2.59492 0.00000 0.00000 0.00044 0.00044 2.59536 D73 -2.59516 0.00001 0.00000 0.00005 0.00005 -2.59512 D74 -1.57593 0.00000 0.00000 0.00012 0.00012 -1.57581 D75 -0.48283 0.00000 0.00000 -0.00027 -0.00027 -0.48310 D76 0.48287 0.00000 0.00000 0.00015 0.00015 0.48302 D77 1.57597 0.00001 0.00000 -0.00024 -0.00024 1.57573 D78 -2.24019 0.00000 0.00000 0.00079 0.00079 -2.23940 D79 1.92785 0.00001 0.00000 0.00103 0.00103 1.92888 D80 -0.15770 0.00000 0.00000 0.00091 0.00091 -0.15680 D81 2.23983 0.00000 0.00000 -0.00004 -0.00004 2.23979 D82 -1.92841 0.00000 0.00000 0.00015 0.00015 -1.92826 D83 0.15726 0.00000 0.00000 0.00003 0.00003 0.15729 D84 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D85 -1.76441 -0.00001 0.00000 -0.00283 -0.00283 -1.76723 D86 2.00936 0.00001 0.00000 0.00080 0.00080 2.01017 D87 1.76719 -0.00001 0.00000 -0.00300 -0.00300 1.76419 D88 0.00285 -0.00002 0.00000 -0.00593 -0.00593 -0.00308 D89 -2.50657 0.00000 0.00000 -0.00229 -0.00230 -2.50887 D90 -2.01015 0.00000 0.00000 0.00083 0.00083 -2.00932 D91 2.50868 -0.00001 0.00000 -0.00210 -0.00210 2.50658 D92 -0.00073 0.00001 0.00000 0.00153 0.00153 0.00080 D93 -1.91064 0.00000 0.00000 -0.00019 -0.00019 -1.91083 D94 0.09895 -0.00001 0.00000 -0.00150 -0.00150 0.09745 D95 2.69416 0.00000 0.00000 0.00194 0.00194 2.69610 D96 1.91057 0.00000 0.00000 0.00033 0.00032 1.91089 D97 -0.09778 -0.00001 0.00000 -0.00095 -0.00095 -0.09872 D98 -2.69619 0.00001 0.00000 0.00228 0.00228 -2.69391 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003040 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-2.029474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729517 0.778042 1.441136 2 6 0 -1.174987 1.364488 0.116972 3 6 0 -2.118001 0.704973 -0.656797 4 6 0 -2.118724 -0.702782 -0.657585 5 6 0 -1.177347 -1.364548 0.115912 6 6 0 -0.730011 -0.780130 1.440191 7 1 0 0.253292 1.181970 1.707811 8 1 0 -1.072348 2.444711 0.023856 9 1 0 -2.683152 1.246226 -1.413120 10 1 0 -2.684437 -1.242554 -1.414572 11 1 0 -1.075288 -2.444648 0.020892 12 1 0 0.252861 -1.185046 1.705278 13 6 0 2.432071 -0.000614 0.334599 14 6 0 0.740034 -0.693901 -0.998686 15 6 0 0.739620 0.695310 -0.997264 16 1 0 3.508603 -0.000713 0.118455 17 1 0 0.459169 -1.343523 -1.810804 18 1 0 0.460652 1.345663 -1.809551 19 1 0 2.265782 -0.001557 1.420589 20 8 0 1.822877 -1.148071 -0.249757 21 8 0 1.823284 1.147862 -0.247932 22 1 0 -1.419564 1.140622 2.215671 23 1 0 -1.419309 -1.143176 2.215210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515181 0.000000 3 C 2.516853 1.386706 0.000000 4 C 2.920166 2.400872 1.407755 0.000000 5 C 2.558802 2.729038 2.401005 1.386515 0.000000 6 C 1.558173 2.558965 2.920514 2.516977 1.515047 7 H 1.095530 2.145708 3.382591 3.843677 3.326504 8 H 2.214498 1.089076 2.140880 3.386145 3.811818 9 H 3.490367 2.151680 1.088290 2.165189 3.379575 10 H 4.007443 3.379459 2.165164 1.088308 2.151415 11 H 3.538698 3.811652 3.386240 2.140838 1.089064 12 H 2.211007 3.325897 3.843508 3.382324 2.145647 13 C 3.438949 3.862866 4.709975 4.710330 3.864717 14 C 3.206077 3.024725 3.200328 2.879050 2.316991 15 C 2.847983 2.314096 2.877847 3.200028 3.026044 16 H 4.507506 4.878503 5.723432 5.723806 4.880388 17 H 4.060681 3.704067 3.488534 2.895858 2.528015 18 H 3.507943 2.527283 2.896338 3.489461 3.706170 19 H 3.095159 3.924842 4.902271 4.902491 3.926202 20 O 3.617147 3.928694 4.373782 3.987584 3.030169 21 O 3.083263 3.028152 3.987109 4.374029 3.930442 22 H 1.098877 2.124728 2.988089 3.484618 3.277733 23 H 2.183136 3.278823 3.486007 2.989327 2.124759 6 7 8 9 10 6 C 0.000000 7 H 2.210960 0.000000 8 H 3.538757 2.487476 0.000000 9 H 4.007775 4.285678 2.468999 0.000000 10 H 3.490457 4.925226 4.273621 2.488781 0.000000 11 H 2.214553 4.214639 4.889361 4.273660 2.468795 12 H 1.095566 2.367017 4.214083 4.925003 4.285382 13 C 3.439294 2.833954 4.284521 5.547489 5.548033 14 C 2.848963 3.328804 3.765794 3.956520 3.492991 15 C 3.205920 2.791198 2.717778 3.491677 3.956467 16 H 4.507807 3.810754 5.193665 6.499108 6.499700 17 H 3.507211 4.336030 4.479089 4.091348 3.170087 18 H 4.061711 3.527269 2.630471 3.170260 4.092245 19 H 3.095373 2.352307 4.367860 5.837706 5.838055 20 O 3.083592 3.424144 4.622259 5.233581 4.656351 21 O 3.617489 2.508181 3.184394 4.655674 5.233993 22 H 2.183149 1.748736 2.573958 3.843947 4.523063 23 H 1.098903 2.908841 4.218453 4.524524 3.845223 11 12 13 14 15 11 H 0.000000 12 H 2.487515 0.000000 13 C 4.286407 2.833830 0.000000 14 C 2.720303 2.791054 2.263026 0.000000 15 C 3.766945 3.328123 2.263307 1.389212 0.000000 16 H 5.195614 3.810578 1.098016 3.064881 3.065379 17 H 2.630997 3.525692 3.209128 1.077232 2.212994 18 H 4.480636 4.336091 3.208790 2.212550 1.077308 19 H 4.369278 2.352348 1.098648 2.942811 2.942925 20 O 3.186491 2.507683 1.424516 1.392737 2.265009 21 O 4.623863 3.423991 1.424416 2.264763 1.393064 22 H 4.217788 2.909680 4.435757 4.285023 3.896579 23 H 2.574336 1.748696 4.435682 3.897914 4.284973 16 17 18 19 20 16 H 0.000000 17 H 3.850225 0.000000 18 H 3.849668 2.689187 0.000000 19 H 1.800044 3.937845 3.937930 0.000000 20 O 2.072121 2.082011 3.241500 2.073816 0.000000 21 O 2.072140 3.241971 2.081956 2.073868 2.295934 22 H 5.476111 5.090492 4.447433 3.939353 4.672245 23 H 5.475941 4.447202 5.091883 3.938860 4.072819 21 22 23 21 O 0.000000 22 H 4.072524 0.000000 23 H 4.672294 2.283798 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792490 0.777569 1.417469 2 6 0 -1.192881 1.364462 0.079180 3 6 0 -2.109177 0.705225 -0.726279 4 6 0 -2.109893 -0.702529 -0.727556 5 6 0 -1.195242 -1.364574 0.077140 6 6 0 -0.792973 -0.780603 1.415992 7 1 0 0.180736 1.181384 1.717386 8 1 0 -1.087135 2.444713 -0.010052 9 1 0 -2.648400 1.246742 -1.501117 10 1 0 -2.649670 -1.242038 -1.503434 11 1 0 -1.090040 -2.444645 -0.014728 12 1 0 0.180360 -1.185631 1.714057 13 6 0 2.404726 -0.000801 0.418308 14 6 0 0.758772 -0.693607 -0.971707 15 6 0 0.758329 0.695604 -0.969841 16 1 0 3.487957 -0.000855 0.238722 17 1 0 0.505544 -1.342954 -1.793080 18 1 0 0.507021 1.346232 -1.790889 19 1 0 2.201778 -0.002098 1.498047 20 8 0 1.815642 -1.148050 -0.186709 21 8 0 1.816018 1.147882 -0.184114 22 1 0 -1.508349 1.139910 2.168325 23 1 0 -1.508111 -1.143888 2.167118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100861 1.0126506 0.9485894 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5198020680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001047 0.000007 0.000245 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668838 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001152 0.000005043 -0.000007820 2 6 -0.000040301 -0.000014770 0.000011907 3 6 0.000038641 -0.000000010 0.000009901 4 6 -0.000045167 0.000013570 -0.000012919 5 6 0.000060636 -0.000013244 -0.000011891 6 6 -0.000004106 0.000002885 0.000026389 7 1 0.000013851 0.000003333 -0.000006982 8 1 0.000011153 -0.000002196 -0.000008568 9 1 0.000002029 0.000000807 -0.000002565 10 1 -0.000001495 0.000001991 0.000001407 11 1 -0.000017317 -0.000003098 0.000007767 12 1 -0.000000511 -0.000001340 -0.000019587 13 6 -0.000015560 0.000005476 -0.000009618 14 6 -0.000078783 -0.000021486 0.000029916 15 6 0.000069606 0.000010302 -0.000019236 16 1 0.000000023 0.000005548 -0.000000590 17 1 0.000019260 -0.000000285 -0.000017809 18 1 -0.000015632 -0.000000688 0.000013039 19 1 -0.000010560 0.000000301 0.000005476 20 8 0.000020282 0.000020344 -0.000001780 21 8 -0.000010154 -0.000014499 0.000011160 22 1 0.000000762 -0.000000007 0.000002161 23 1 0.000004497 0.000002026 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078783 RMS 0.000020079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030913 RMS 0.000005686 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00080 0.00119 0.00219 0.00468 Eigenvalues --- 0.00519 0.01369 0.01409 0.01470 0.01492 Eigenvalues --- 0.01791 0.01986 0.02298 0.02351 0.02523 Eigenvalues --- 0.02899 0.03113 0.03311 0.03333 0.03729 Eigenvalues --- 0.04110 0.04285 0.04725 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11187 Eigenvalues --- 0.11771 0.12154 0.12717 0.15482 0.16202 Eigenvalues --- 0.16907 0.18905 0.23034 0.23909 0.25524 Eigenvalues --- 0.26021 0.27568 0.28225 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33291 0.33990 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40721 0.40979 0.43196 Eigenvectors required to have negative eigenvalues: R7 R14 D89 D91 D95 1 -0.56517 -0.56473 0.17154 -0.17130 -0.14993 D98 R23 D87 D85 D41 1 0.14979 0.13130 0.11583 -0.11523 0.10627 RFO step: Lambda0=2.968771395D-09 Lambda=-3.22043436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064171 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R2 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R3 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R4 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R5 2.62049 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 4.37301 0.00000 0.00000 0.00307 0.00307 4.37607 R8 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R9 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R10 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R11 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R12 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R13 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R14 4.37848 -0.00001 0.00000 -0.00280 -0.00280 4.37568 R15 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R16 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R17 4.44522 -0.00001 0.00000 -0.00446 -0.00446 4.44075 R18 4.44529 0.00000 0.00000 -0.00407 -0.00407 4.44123 R19 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R20 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R21 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69178 R22 2.69176 -0.00002 0.00000 0.00004 0.00004 2.69180 R23 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R24 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R25 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R26 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R27 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63220 A1 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A2 1.91111 0.00000 0.00000 -0.00015 -0.00015 1.91096 A3 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A4 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A5 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A6 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A7 2.09844 0.00001 0.00000 0.00037 0.00036 2.09881 A8 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A9 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A10 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A11 1.72788 0.00000 0.00000 -0.00055 -0.00055 1.72733 A12 1.73927 -0.00001 0.00000 0.00005 0.00005 1.73932 A13 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A14 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A15 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A16 2.06761 -0.00001 0.00000 -0.00020 -0.00020 2.06740 A17 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A18 2.09930 0.00001 0.00000 0.00010 0.00010 2.09939 A19 2.09900 0.00000 0.00000 -0.00027 -0.00027 2.09873 A20 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A21 1.72677 0.00000 0.00000 0.00062 0.00063 1.72739 A22 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A23 1.63533 0.00000 0.00000 0.00052 0.00052 1.63585 A24 1.73913 0.00001 0.00000 0.00007 0.00007 1.73921 A25 1.96749 0.00000 0.00000 0.00005 0.00005 1.96753 A26 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A27 1.90725 0.00000 0.00000 0.00002 0.00002 1.90728 A28 1.91115 0.00000 0.00000 -0.00012 -0.00011 1.91103 A29 1.87949 0.00000 0.00000 -0.00007 -0.00007 1.87943 A30 1.84417 0.00000 0.00000 0.00011 0.00011 1.84428 A31 2.15589 0.00000 0.00000 -0.00007 -0.00007 2.15582 A32 2.15610 0.00000 0.00000 -0.00053 -0.00053 2.15557 A33 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 A34 1.91608 0.00000 0.00000 0.00008 0.00008 1.91615 A35 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A36 1.91778 0.00000 0.00000 0.00010 0.00010 1.91789 A37 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A38 1.87436 0.00000 0.00000 -0.00005 -0.00005 1.87432 A39 1.86367 0.00001 0.00000 0.00064 0.00064 1.86432 A40 1.54314 0.00001 0.00000 0.00105 0.00105 1.54419 A41 1.86537 0.00001 0.00000 0.00015 0.00015 1.86551 A42 2.21898 0.00000 0.00000 -0.00047 -0.00047 2.21851 A43 1.90263 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A44 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A45 1.86493 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A46 1.54503 0.00000 0.00000 -0.00088 -0.00088 1.54415 A47 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A48 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A49 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A50 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A51 1.05442 0.00000 0.00000 0.00115 0.00115 1.05557 A52 1.82322 0.00000 0.00000 0.00064 0.00064 1.82386 A53 1.82304 0.00000 0.00000 0.00098 0.00098 1.82402 A54 1.86545 0.00000 0.00000 0.00000 -0.00001 1.86544 A55 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 D1 0.57041 0.00000 0.00000 -0.00142 -0.00142 0.56900 D2 -3.01215 0.00001 0.00000 -0.00002 -0.00002 -3.01217 D3 -1.22197 0.00000 0.00000 -0.00035 -0.00035 -1.22232 D4 2.75128 0.00000 0.00000 -0.00149 -0.00149 2.74980 D5 -0.83128 0.00001 0.00000 -0.00009 -0.00009 -0.83137 D6 0.95890 0.00000 0.00000 -0.00042 -0.00042 0.95847 D7 -1.53471 0.00000 0.00000 -0.00151 -0.00151 -1.53621 D8 1.16592 0.00000 0.00000 -0.00012 -0.00012 1.16580 D9 2.95609 0.00000 0.00000 -0.00045 -0.00045 2.95565 D10 -0.00115 0.00000 0.00000 0.00142 0.00142 0.00027 D11 2.15900 0.00000 0.00000 0.00131 0.00131 2.16031 D12 -2.09032 0.00000 0.00000 0.00146 0.00146 -2.08887 D13 -2.16127 0.00000 0.00000 0.00161 0.00161 -2.15967 D14 -0.00112 0.00000 0.00000 0.00149 0.00149 0.00037 D15 2.03274 0.00000 0.00000 0.00164 0.00164 2.03438 D16 2.08788 0.00000 0.00000 0.00163 0.00163 2.08950 D17 -2.03516 0.00000 0.00000 0.00151 0.00152 -2.03364 D18 -0.00130 0.00000 0.00000 0.00166 0.00166 0.00037 D19 -1.76962 0.00000 0.00000 -0.00190 -0.00190 -1.77152 D20 0.42202 0.00000 0.00000 -0.00202 -0.00202 0.42000 D21 2.49395 0.00000 0.00000 -0.00202 -0.00202 2.49193 D22 -0.60190 0.00000 0.00000 0.00102 0.00102 -0.60088 D23 2.78292 0.00000 0.00000 0.00058 0.00058 2.78349 D24 2.99674 0.00000 0.00000 -0.00044 -0.00044 2.99630 D25 0.09837 -0.00001 0.00000 -0.00088 -0.00088 0.09749 D26 1.13892 0.00001 0.00000 -0.00018 -0.00018 1.13874 D27 -1.75945 0.00000 0.00000 -0.00062 -0.00062 -1.76008 D28 1.13254 0.00001 0.00000 0.00026 0.00026 1.13279 D29 -2.90799 0.00000 0.00000 0.00034 0.00034 -2.90764 D30 -0.90181 0.00000 0.00000 0.00035 0.00035 -0.90147 D31 -0.98663 0.00000 0.00000 0.00016 0.00016 -0.98647 D32 1.25604 0.00000 0.00000 0.00024 0.00024 1.25628 D33 -3.02098 0.00000 0.00000 0.00025 0.00025 -3.02073 D34 -3.11395 0.00000 0.00000 0.00022 0.00022 -3.11373 D35 -0.87128 0.00000 0.00000 0.00030 0.00030 -0.87098 D36 1.13489 0.00000 0.00000 0.00031 0.00031 1.13520 D37 0.00079 -0.00001 0.00000 -0.00077 -0.00077 0.00002 D38 -2.89961 0.00000 0.00000 -0.00043 -0.00043 -2.90004 D39 2.90044 0.00000 0.00000 -0.00034 -0.00034 2.90010 D40 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D41 0.60018 0.00000 0.00000 0.00080 0.00080 0.60098 D42 -2.99577 0.00000 0.00000 -0.00057 -0.00057 -2.99635 D43 -1.13875 0.00001 0.00000 -0.00013 -0.00013 -1.13888 D44 -2.78385 0.00000 0.00000 0.00045 0.00045 -2.78341 D45 -0.09662 -0.00001 0.00000 -0.00093 -0.00093 -0.09755 D46 1.76041 0.00000 0.00000 -0.00049 -0.00049 1.75992 D47 -0.56822 0.00000 0.00000 -0.00120 -0.00120 -0.56942 D48 -2.74911 0.00000 0.00000 -0.00116 -0.00116 -2.75027 D49 1.53692 0.00000 0.00000 -0.00119 -0.00119 1.53573 D50 3.01177 0.00001 0.00000 0.00011 0.00011 3.01188 D51 0.83088 0.00001 0.00000 0.00016 0.00016 0.83104 D52 -1.16628 0.00001 0.00000 0.00013 0.00013 -1.16615 D53 1.22227 0.00000 0.00000 -0.00020 -0.00020 1.22207 D54 -0.95862 0.00000 0.00000 -0.00016 -0.00016 -0.95878 D55 -2.95577 0.00000 0.00000 -0.00019 -0.00019 -2.95596 D56 0.98643 0.00000 0.00000 0.00011 0.00011 0.98654 D57 -1.25629 0.00000 0.00000 0.00010 0.00010 -1.25619 D58 3.02072 -0.00001 0.00000 0.00009 0.00009 3.02081 D59 -1.13286 0.00001 0.00000 0.00016 0.00016 -1.13270 D60 2.90760 0.00000 0.00000 0.00015 0.00015 2.90775 D61 0.90143 0.00000 0.00000 0.00015 0.00015 0.90158 D62 3.11362 0.00000 0.00000 0.00019 0.00019 3.11381 D63 0.87089 0.00000 0.00000 0.00018 0.00018 0.87107 D64 -1.13528 -0.00001 0.00000 0.00018 0.00018 -1.13510 D65 -0.42027 0.00001 0.00000 -0.00021 -0.00022 -0.42048 D66 1.77135 0.00000 0.00000 -0.00024 -0.00024 1.77111 D67 -2.49208 0.00000 0.00000 -0.00031 -0.00031 -2.49239 D68 -0.45557 0.00000 0.00000 0.00132 0.00132 -0.45425 D69 1.26574 0.00000 0.00000 0.00232 0.00232 1.26806 D70 0.45479 0.00000 0.00000 -0.00033 -0.00033 0.45445 D71 -1.26684 0.00000 0.00000 -0.00075 -0.00075 -1.26759 D72 2.59536 -0.00001 0.00000 -0.00085 -0.00085 2.59450 D73 -2.59512 0.00000 0.00000 0.00060 0.00060 -2.59451 D74 -1.57581 -0.00001 0.00000 -0.00067 -0.00067 -1.57648 D75 -0.48310 0.00000 0.00000 0.00078 0.00079 -0.48231 D76 0.48302 0.00000 0.00000 -0.00072 -0.00072 0.48230 D77 1.57573 0.00000 0.00000 0.00073 0.00073 1.57647 D78 -2.23940 0.00000 0.00000 -0.00147 -0.00147 -2.24087 D79 1.92888 0.00000 0.00000 -0.00163 -0.00163 1.92725 D80 -0.15680 0.00000 0.00000 -0.00155 -0.00155 -0.15835 D81 2.23979 0.00000 0.00000 0.00109 0.00109 2.24088 D82 -1.92826 0.00000 0.00000 0.00102 0.00102 -1.92724 D83 0.15729 0.00000 0.00000 0.00107 0.00107 0.15836 D84 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D85 -1.76723 0.00001 0.00000 0.00142 0.00142 -1.76582 D86 2.01017 -0.00001 0.00000 -0.00046 -0.00046 2.00971 D87 1.76419 0.00001 0.00000 0.00165 0.00165 1.76584 D88 -0.00308 0.00002 0.00000 0.00313 0.00313 0.00005 D89 -2.50887 0.00001 0.00000 0.00126 0.00126 -2.50761 D90 -2.00932 -0.00001 0.00000 -0.00040 -0.00040 -2.00972 D91 2.50658 0.00000 0.00000 0.00108 0.00108 2.50766 D92 0.00080 -0.00001 0.00000 -0.00079 -0.00079 0.00001 D93 -1.91083 0.00000 0.00000 0.00079 0.00079 -1.91003 D94 0.09745 0.00001 0.00000 0.00145 0.00145 0.09890 D95 2.69610 -0.00001 0.00000 -0.00036 -0.00036 2.69573 D96 1.91089 0.00000 0.00000 -0.00090 -0.00090 1.90999 D97 -0.09872 0.00001 0.00000 -0.00018 -0.00018 -0.09891 D98 -2.69391 0.00000 0.00000 -0.00188 -0.00188 -2.69579 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003814 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.595356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729054 0.778310 1.441040 2 6 0 -1.175791 1.364788 0.117387 3 6 0 -2.118255 0.704898 -0.656555 4 6 0 -2.118573 -0.702856 -0.657572 5 6 0 -1.176421 -1.364268 0.115438 6 6 0 -0.729621 -0.779867 1.439991 7 1 0 0.254078 1.182234 1.706591 8 1 0 -1.073280 2.445001 0.024082 9 1 0 -2.683730 1.246086 -1.412695 10 1 0 -2.684268 -1.242693 -1.414514 11 1 0 -1.074397 -2.444396 0.020632 12 1 0 0.253127 -1.184846 1.705364 13 6 0 2.431423 -0.001021 0.335013 14 6 0 0.739614 -0.694168 -0.998726 15 6 0 0.740045 0.695053 -0.997771 16 1 0 3.508199 -0.001213 0.120191 17 1 0 0.459521 -1.343509 -1.811385 18 1 0 0.460325 1.345716 -1.809502 19 1 0 2.263763 -0.001716 1.420815 20 8 0 1.822793 -1.148342 -0.249983 21 8 0 1.823518 1.147498 -0.248409 22 1 0 -1.418168 1.140865 2.216428 23 1 0 -1.419287 -1.142952 2.214642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.516978 1.386607 0.000000 4 C 2.920409 2.400948 1.407755 0.000000 5 C 2.558906 2.729056 2.400932 1.386601 0.000000 6 C 1.558177 2.558885 2.920332 2.516921 1.515122 7 H 1.095545 2.145558 3.382347 3.843476 3.326074 8 H 2.214525 1.089071 2.140840 3.386191 3.811760 9 H 3.490470 2.151540 1.088299 2.165176 3.379515 10 H 4.007681 3.379524 2.165175 1.088299 2.151543 11 H 3.538736 3.811761 3.386189 2.140847 1.089070 12 H 2.211002 3.326276 3.843599 3.382417 2.145615 13 C 3.437916 3.863260 4.709681 4.709593 3.863055 14 C 3.205875 3.025522 3.200293 2.878488 2.315510 15 C 2.848330 2.315718 2.878611 3.200248 3.025373 16 H 4.506286 4.879111 5.723540 5.723442 4.878894 17 H 4.061169 3.705304 3.489202 2.896255 2.527723 18 H 3.507506 2.527873 2.896378 3.489170 3.705178 19 H 3.092863 3.923874 4.900699 4.900629 3.923700 20 O 3.617108 3.929667 4.373975 3.987349 3.029099 21 O 3.083206 3.029336 3.987487 4.373935 3.929502 22 H 1.098886 2.124820 2.989017 3.485650 3.278459 23 H 2.183147 3.278190 3.485238 2.988695 2.124764 6 7 8 9 10 6 C 0.000000 7 H 2.211013 0.000000 8 H 3.538739 2.487427 0.000000 9 H 4.007599 4.285410 2.468861 0.000000 10 H 3.490423 4.924981 4.273632 2.488780 0.000000 11 H 2.214522 4.214232 4.889398 4.273644 2.468890 12 H 1.095548 2.367081 4.214482 4.925125 4.285473 13 C 3.437990 2.832340 4.285165 5.547481 5.547331 14 C 2.848393 3.327968 3.766577 3.956670 3.492381 15 C 3.205931 2.790535 2.719311 3.492569 3.956571 16 H 4.506362 3.808742 5.194531 6.499652 6.499480 17 H 3.507592 4.335636 4.480092 4.092064 3.170344 18 H 4.061192 3.525929 2.631046 3.170562 4.091985 19 H 3.092934 2.349945 4.367281 5.836393 5.836277 20 O 3.083278 3.423541 4.623252 5.233921 4.656031 21 O 3.617175 2.507264 3.185782 4.656240 5.233827 22 H 2.183154 1.748728 2.574121 3.844900 4.524168 23 H 1.098888 2.909426 4.218018 4.523704 3.844593 11 12 13 14 15 11 H 0.000000 12 H 2.487390 0.000000 13 C 4.284821 2.832715 0.000000 14 C 2.719012 2.790975 2.263080 0.000000 15 C 3.766362 3.328371 2.263093 1.389221 0.000000 16 H 5.194154 3.809101 1.097996 3.065490 3.065502 17 H 2.630806 3.526372 3.209003 1.077270 2.212780 18 H 4.479923 4.336008 3.209030 2.212800 1.077271 19 H 4.366980 2.350196 1.098670 2.942227 2.942238 20 O 3.185388 2.507701 1.424429 1.392899 2.264870 21 O 4.622986 3.423914 1.424439 2.264853 1.392898 22 H 4.218269 2.909183 4.434295 4.284925 3.897141 23 H 2.574177 1.748740 4.434521 3.897178 4.284925 16 17 18 19 20 16 H 0.000000 17 H 3.850608 0.000000 18 H 3.850645 2.689226 0.000000 19 H 1.800067 3.937362 3.937374 0.000000 20 O 2.072083 2.081965 3.241719 2.073830 0.000000 21 O 2.072089 3.241682 2.081970 2.073841 2.295841 22 H 5.474271 5.091278 4.447338 3.936383 4.671988 23 H 5.474524 4.447363 5.091183 3.936679 4.072528 21 22 23 21 O 0.000000 22 H 4.072345 0.000000 23 H 4.672105 2.283818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792251 0.779261 1.416596 2 6 0 -1.194146 1.364537 0.078119 3 6 0 -2.109706 0.703726 -0.726715 4 6 0 -2.109576 -0.704028 -0.726602 5 6 0 -1.193908 -1.364520 0.078361 6 6 0 -0.792325 -0.778916 1.416791 7 1 0 0.181220 1.183713 1.714912 8 1 0 -1.088856 2.444708 -0.012541 9 1 0 -2.649448 1.244128 -1.501982 10 1 0 -2.649193 -1.244652 -1.501802 11 1 0 -1.088419 -2.444690 -0.012066 12 1 0 0.181007 -1.183368 1.715572 13 6 0 2.404047 0.000061 0.418705 14 6 0 0.758510 -0.694696 -0.970919 15 6 0 0.758501 0.694525 -0.971075 16 1 0 3.487472 0.000042 0.240416 17 1 0 0.506248 -1.344777 -1.792058 18 1 0 0.506198 1.344449 -1.792327 19 1 0 2.199767 0.000180 1.498216 20 8 0 1.815884 -1.147923 -0.185608 21 8 0 1.815881 1.147918 -0.185870 22 1 0 -1.507297 1.142215 2.167945 23 1 0 -1.507685 -1.141603 2.167972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100586 1.0127524 0.9486929 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348093436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000582 -0.000036 -0.000135 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000172 0.000001324 -0.000001326 2 6 -0.000003240 -0.000004365 -0.000001779 3 6 0.000004180 0.000001791 0.000005345 4 6 -0.000004168 0.000000628 -0.000001804 5 6 0.000004949 -0.000000331 0.000000771 6 6 -0.000000603 -0.000000024 0.000004204 7 1 0.000000344 0.000000919 0.000002760 8 1 0.000001417 -0.000000336 -0.000001700 9 1 0.000000826 -0.000000080 -0.000000761 10 1 0.000000600 0.000000353 -0.000000289 11 1 -0.000001538 -0.000000176 -0.000001337 12 1 -0.000000746 -0.000001102 -0.000002307 13 6 0.000002510 0.000001470 -0.000000375 14 6 -0.000009080 -0.000003412 0.000001121 15 6 0.000002546 0.000001982 -0.000002080 16 1 -0.000000378 0.000000623 -0.000000206 17 1 -0.000000510 -0.000000740 -0.000000796 18 1 -0.000001341 -0.000000740 0.000000921 19 1 0.000000273 0.000000570 -0.000001899 20 8 0.000002390 -0.000001746 -0.000001884 21 8 0.000001271 0.000003150 0.000002348 22 1 -0.000001373 0.000000559 -0.000000277 23 1 0.000001498 -0.000000318 0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009080 RMS 0.000002220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005009 RMS 0.000000908 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00092 0.00101 0.00219 0.00475 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01986 0.02298 0.02350 0.02523 Eigenvalues --- 0.02898 0.03113 0.03309 0.03332 0.03729 Eigenvalues --- 0.04109 0.04285 0.04725 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05454 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11187 Eigenvalues --- 0.11771 0.12154 0.12717 0.15482 0.16206 Eigenvalues --- 0.16907 0.18916 0.23060 0.23909 0.25524 Eigenvalues --- 0.26021 0.27572 0.28224 0.29804 0.30385 Eigenvalues --- 0.30980 0.32067 0.33295 0.33998 0.35163 Eigenvalues --- 0.35186 0.36041 0.36145 0.38804 0.38924 Eigenvalues --- 0.40723 0.40983 0.43196 Eigenvectors required to have negative eigenvalues: R7 R14 D91 D89 D98 1 -0.56553 -0.56472 -0.17118 0.17094 0.14967 D95 R23 D85 D87 D22 1 -0.14942 0.13089 -0.11620 0.11587 -0.10663 RFO step: Lambda0=9.051921712D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010201 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R5 2.62031 -0.00001 0.00000 -0.00001 -0.00001 2.62029 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37607 0.00000 0.00000 -0.00018 -0.00018 4.37589 R8 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R9 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R10 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R14 4.37568 0.00000 0.00000 0.00020 0.00020 4.37588 R15 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 4.44075 0.00000 0.00000 0.00051 0.00051 4.44126 R18 4.44123 0.00000 0.00000 -0.00012 -0.00012 4.44111 R19 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R20 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R21 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R22 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R25 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 A1 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A2 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A3 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A4 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A5 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A6 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A7 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A8 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A9 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A10 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A11 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A12 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A13 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A14 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A15 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A20 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A21 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A22 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A23 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A24 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A25 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A26 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A27 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A28 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A29 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A30 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A31 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A32 2.15557 0.00000 0.00000 0.00015 0.00015 2.15572 A33 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A36 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A37 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A46 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A47 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A48 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A49 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A50 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05557 0.00000 0.00000 -0.00005 -0.00005 1.05552 A52 1.82386 0.00000 0.00000 0.00010 0.00010 1.82396 A53 1.82402 0.00000 0.00000 -0.00007 -0.00007 1.82395 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 0.56900 0.00000 0.00000 0.00024 0.00024 0.56924 D2 -3.01217 0.00000 0.00000 0.00018 0.00018 -3.01199 D3 -1.22232 0.00000 0.00000 0.00015 0.00015 -1.22217 D4 2.74980 0.00000 0.00000 0.00027 0.00027 2.75007 D5 -0.83137 0.00000 0.00000 0.00021 0.00021 -0.83116 D6 0.95847 0.00000 0.00000 0.00019 0.00019 0.95866 D7 -1.53621 0.00000 0.00000 0.00028 0.00028 -1.53594 D8 1.16580 0.00000 0.00000 0.00022 0.00022 1.16602 D9 2.95565 0.00000 0.00000 0.00019 0.00019 2.95584 D10 0.00027 0.00000 0.00000 -0.00030 -0.00030 -0.00003 D11 2.16031 0.00000 0.00000 -0.00036 -0.00036 2.15995 D12 -2.08887 0.00000 0.00000 -0.00036 -0.00036 -2.08923 D13 -2.15967 0.00000 0.00000 -0.00037 -0.00037 -2.16003 D14 0.00037 0.00000 0.00000 -0.00042 -0.00042 -0.00005 D15 2.03438 0.00000 0.00000 -0.00042 -0.00042 2.03396 D16 2.08950 0.00000 0.00000 -0.00037 -0.00037 2.08914 D17 -2.03364 0.00000 0.00000 -0.00042 -0.00042 -2.03407 D18 0.00037 0.00000 0.00000 -0.00043 -0.00043 -0.00006 D19 -1.77152 0.00000 0.00000 0.00028 0.00028 -1.77123 D20 0.42000 0.00000 0.00000 0.00033 0.00033 0.42033 D21 2.49193 0.00000 0.00000 0.00032 0.00032 2.49225 D22 -0.60088 0.00000 0.00000 -0.00006 -0.00006 -0.60094 D23 2.78349 0.00000 0.00000 -0.00001 -0.00001 2.78348 D24 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D25 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D26 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D27 -1.76008 0.00000 0.00000 0.00013 0.00013 -1.75994 D28 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13275 D29 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D30 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D31 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D32 1.25628 0.00000 0.00000 -0.00005 -0.00005 1.25623 D33 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D34 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D35 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87103 D36 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13515 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D39 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90003 D40 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D41 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D42 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D43 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D44 -2.78341 0.00000 0.00000 -0.00010 -0.00010 -2.78350 D45 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D46 1.75992 0.00000 0.00000 0.00002 0.00002 1.75994 D47 -0.56942 0.00000 0.00000 0.00024 0.00024 -0.56919 D48 -2.75027 0.00000 0.00000 0.00026 0.00026 -2.75001 D49 1.53573 0.00000 0.00000 0.00027 0.00027 1.53600 D50 3.01188 0.00000 0.00000 0.00014 0.00014 3.01202 D51 0.83104 0.00000 0.00000 0.00017 0.00017 0.83120 D52 -1.16615 0.00000 0.00000 0.00017 0.00017 -1.16597 D53 1.22207 0.00000 0.00000 0.00014 0.00014 1.22221 D54 -0.95878 0.00000 0.00000 0.00017 0.00017 -0.95861 D55 -2.95596 0.00000 0.00000 0.00018 0.00018 -2.95578 D56 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D57 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D58 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D59 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D60 2.90775 0.00000 0.00000 -0.00005 -0.00005 2.90771 D61 0.90158 0.00000 0.00000 -0.00004 -0.00004 0.90154 D62 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D63 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D64 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13515 D65 -0.42048 0.00000 0.00000 0.00020 0.00020 -0.42028 D66 1.77111 0.00000 0.00000 0.00016 0.00016 1.77127 D67 -2.49239 0.00000 0.00000 0.00019 0.00019 -2.49220 D68 -0.45425 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D69 1.26806 0.00000 0.00000 -0.00032 -0.00032 1.26774 D70 0.45445 0.00000 0.00000 -0.00005 -0.00005 0.45441 D71 -1.26759 0.00000 0.00000 -0.00019 -0.00019 -1.26778 D72 2.59450 0.00000 0.00000 0.00002 0.00002 2.59453 D73 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59454 D74 -1.57648 0.00000 0.00000 0.00002 0.00002 -1.57646 D75 -0.48231 0.00000 0.00000 -0.00003 -0.00003 -0.48234 D76 0.48230 0.00000 0.00000 0.00002 0.00002 0.48232 D77 1.57647 0.00000 0.00000 -0.00003 -0.00003 1.57644 D78 -2.24087 0.00000 0.00000 -0.00002 -0.00002 -2.24089 D79 1.92725 0.00000 0.00000 -0.00002 -0.00002 1.92723 D80 -0.15835 0.00000 0.00000 -0.00001 -0.00001 -0.15836 D81 2.24088 0.00000 0.00000 -0.00001 -0.00001 2.24087 D82 -1.92724 0.00000 0.00000 -0.00001 -0.00001 -1.92724 D83 0.15836 0.00000 0.00000 -0.00001 -0.00001 0.15835 D84 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D85 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D86 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D87 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76579 D88 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D89 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D90 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D91 2.50766 0.00000 0.00000 -0.00003 -0.00003 2.50763 D92 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D93 -1.91003 0.00000 0.00000 0.00002 0.00002 -1.91001 D94 0.09890 0.00000 0.00000 0.00002 0.00002 0.09892 D95 2.69573 0.00000 0.00000 0.00005 0.00005 2.69579 D96 1.90999 0.00000 0.00000 0.00004 0.00004 1.91004 D97 -0.09891 0.00000 0.00000 0.00002 0.00002 -0.09889 D98 -2.69579 0.00000 0.00000 0.00003 0.00003 -2.69576 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.747209D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,15) 2.3157 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R14 R(5,14) 2.3155 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,23) 1.0989 -DE/DX = 0.0 ! ! R17 R(7,19) 2.3499 -DE/DX = 0.0 ! ! R18 R(12,19) 2.3502 -DE/DX = 0.0 ! ! R19 R(13,16) 1.098 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,20) 1.4244 -DE/DX = 0.0 ! ! R22 R(13,21) 1.4244 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3892 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0773 -DE/DX = 0.0 ! ! R25 R(14,20) 1.3929 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R27 R(15,21) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7299 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4899 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.6879 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.6655 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.2795 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.6688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2528 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.5329 -DE/DX = 0.0 ! ! A9 A(1,2,15) 93.7165 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.2216 -DE/DX = 0.0 ! ! A11 A(3,2,15) 98.9689 -DE/DX = 0.0 ! ! A12 A(8,2,15) 99.6559 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.4544 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.2856 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.7792 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4535 -DE/DX = 0.0 ! ! A17 A(3,4,10) 119.7791 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.2863 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2485 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.2229 -DE/DX = 0.0 ! ! A21 A(4,5,14) 98.9722 -DE/DX = 0.0 ! ! A22 A(6,5,11) 115.5325 -DE/DX = 0.0 ! ! A23 A(6,5,14) 93.7275 -DE/DX = 0.0 ! ! A24 A(11,5,14) 99.6492 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.7312 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.6644 -DE/DX = 0.0 ! ! A27 A(1,6,23) 109.2788 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.4941 -DE/DX = 0.0 ! ! A29 A(5,6,23) 107.6833 -DE/DX = 0.0 ! ! A30 A(12,6,23) 105.6695 -DE/DX = 0.0 ! ! A31 A(1,7,19) 123.5194 -DE/DX = 0.0 ! ! A32 A(6,12,19) 123.5051 -DE/DX = 0.0 ! ! A33 A(16,13,19) 110.0604 -DE/DX = 0.0 ! ! A34 A(16,13,20) 109.7874 -DE/DX = 0.0 ! ! A35 A(16,13,21) 109.7872 -DE/DX = 0.0 ! ! A36 A(19,13,20) 109.8869 -DE/DX = 0.0 ! ! A37 A(19,13,21) 109.8871 -DE/DX = 0.0 ! ! A38 A(20,13,21) 107.3904 -DE/DX = 0.0 ! ! A39 A(5,14,15) 106.8174 -DE/DX = 0.0 ! ! A40 A(5,14,17) 88.4757 -DE/DX = 0.0 ! ! A41 A(5,14,20) 106.8861 -DE/DX = 0.0 ! ! A42 A(15,14,17) 127.1113 -DE/DX = 0.0 ! ! A43 A(15,14,20) 108.993 -DE/DX = 0.0 ! ! A44 A(17,14,20) 114.2774 -DE/DX = 0.0 ! ! A45 A(2,15,14) 106.8152 -DE/DX = 0.0 ! ! A46 A(2,15,18) 88.4734 -DE/DX = 0.0 ! ! A47 A(2,15,21) 106.8889 -DE/DX = 0.0 ! ! A48 A(14,15,18) 127.1133 -DE/DX = 0.0 ! ! A49 A(14,15,21) 108.9919 -DE/DX = 0.0 ! ! A50 A(18,15,21) 114.2779 -DE/DX = 0.0 ! ! A51 A(7,19,12) 60.4795 -DE/DX = 0.0 ! ! A52 A(7,19,13) 104.4996 -DE/DX = 0.0 ! ! A53 A(12,19,13) 104.5088 -DE/DX = 0.0 ! ! A54 A(13,20,14) 106.8821 -DE/DX = 0.0 ! ! A55 A(13,21,15) 106.8825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.6012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.5848 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.034 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 157.5517 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -47.6342 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 54.9165 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -88.0186 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 66.7955 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 169.3462 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0156 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 123.7767 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -119.6832 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -123.7399 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0212 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 116.5614 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 119.7198 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -116.5191 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.021 -DE/DX = 0.0 ! ! D19 D(2,1,7,19) -101.5005 -DE/DX = 0.0 ! ! D20 D(6,1,7,19) 24.0645 -DE/DX = 0.0 ! ! D21 D(22,1,7,19) 142.777 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -34.4277 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 159.4824 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 171.6756 -DE/DX = 0.0 ! ! D25 D(8,2,3,9) 5.5857 -DE/DX = 0.0 ! ! D26 D(15,2,3,4) 65.2451 -DE/DX = 0.0 ! ! D27 D(15,2,3,9) -100.8449 -DE/DX = 0.0 ! ! D28 D(1,2,15,14) 64.9043 -DE/DX = 0.0 ! ! D29 D(1,2,15,18) -166.5957 -DE/DX = 0.0 ! ! D30 D(1,2,15,21) -51.6502 -DE/DX = 0.0 ! ! D31 D(3,2,15,14) -56.5205 -DE/DX = 0.0 ! ! D32 D(3,2,15,18) 71.9795 -DE/DX = 0.0 ! ! D33 D(3,2,15,21) -173.075 -DE/DX = 0.0 ! ! D34 D(8,2,15,14) -178.4035 -DE/DX = 0.0 ! ! D35 D(8,2,15,18) -49.9035 -DE/DX = 0.0 ! ! D36 D(8,2,15,21) 65.042 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0011 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -166.1602 -DE/DX = 0.0 ! ! D39 D(9,3,4,5) 166.1634 -DE/DX = 0.0 ! ! D40 D(9,3,4,10) 0.002 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 34.4337 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -171.6781 -DE/DX = 0.0 ! ! D43 D(3,4,5,14) -65.2531 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -159.4774 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) -5.5892 -DE/DX = 0.0 ! ! D46 D(10,4,5,14) 100.8358 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6256 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -157.5788 -DE/DX = 0.0 ! ! D49 D(4,5,6,23) 87.991 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 172.5681 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6149 -DE/DX = 0.0 ! ! D52 D(11,5,6,23) -66.8153 -DE/DX = 0.0 ! ! D53 D(14,5,6,1) 70.0194 -DE/DX = 0.0 ! ! D54 D(14,5,6,12) -54.9338 -DE/DX = 0.0 ! ! D55 D(14,5,6,23) -169.364 -DE/DX = 0.0 ! ! D56 D(4,5,14,15) 56.5245 -DE/DX = 0.0 ! ! D57 D(4,5,14,17) -71.9746 -DE/DX = 0.0 ! ! D58 D(4,5,14,20) 173.0799 -DE/DX = 0.0 ! ! D59 D(6,5,14,15) -64.8989 -DE/DX = 0.0 ! ! D60 D(6,5,14,17) 166.6019 -DE/DX = 0.0 ! ! D61 D(6,5,14,20) 51.6565 -DE/DX = 0.0 ! ! D62 D(11,5,14,15) 178.4079 -DE/DX = 0.0 ! ! D63 D(11,5,14,17) 49.9088 -DE/DX = 0.0 ! ! D64 D(11,5,14,20) -65.0366 -DE/DX = 0.0 ! ! D65 D(1,6,12,19) -24.0918 -DE/DX = 0.0 ! ! D66 D(5,6,12,19) 101.4771 -DE/DX = 0.0 ! ! D67 D(23,6,12,19) -142.8033 -DE/DX = 0.0 ! ! D68 D(1,7,19,12) -26.0268 -DE/DX = 0.0 ! ! D69 D(1,7,19,13) 72.6546 -DE/DX = 0.0 ! ! D70 D(6,12,19,7) 26.0383 -DE/DX = 0.0 ! ! D71 D(6,12,19,13) -72.6274 -DE/DX = 0.0 ! ! D72 D(16,13,19,7) 148.6542 -DE/DX = 0.0 ! ! D73 D(16,13,19,12) -148.6547 -DE/DX = 0.0 ! ! D74 D(20,13,19,7) -90.3254 -DE/DX = 0.0 ! ! D75 D(20,13,19,12) -27.6343 -DE/DX = 0.0 ! ! D76 D(21,13,19,7) 27.6339 -DE/DX = 0.0 ! ! D77 D(21,13,19,12) 90.325 -DE/DX = 0.0 ! ! D78 D(16,13,20,14) -128.3925 -DE/DX = 0.0 ! ! D79 D(19,13,20,14) 110.4231 -DE/DX = 0.0 ! ! D80 D(21,13,20,14) -9.0728 -DE/DX = 0.0 ! ! D81 D(16,13,21,15) 128.3929 -DE/DX = 0.0 ! ! D82 D(19,13,21,15) -110.4226 -DE/DX = 0.0 ! ! D83 D(20,13,21,15) 9.0731 -DE/DX = 0.0 ! ! D84 D(5,14,15,2) -0.0012 -DE/DX = 0.0 ! ! D85 D(5,14,15,18) -101.1739 -DE/DX = 0.0 ! ! D86 D(5,14,15,21) 115.148 -DE/DX = 0.0 ! ! D87 D(17,14,15,2) 101.1755 -DE/DX = 0.0 ! ! D88 D(17,14,15,18) 0.0027 -DE/DX = 0.0 ! ! D89 D(17,14,15,21) -143.6754 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) -115.1487 -DE/DX = 0.0 ! ! D91 D(20,14,15,18) 143.6786 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 0.0005 -DE/DX = 0.0 ! ! D93 D(5,14,20,13) -109.4368 -DE/DX = 0.0 ! ! D94 D(15,14,20,13) 5.6664 -DE/DX = 0.0 ! ! D95 D(17,14,20,13) 154.4542 -DE/DX = 0.0 ! ! D96 D(2,15,21,13) 109.4345 -DE/DX = 0.0 ! ! D97 D(14,15,21,13) -5.6671 -DE/DX = 0.0 ! ! D98 D(18,15,21,13) -154.4576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729054 0.778310 1.441040 2 6 0 -1.175791 1.364788 0.117387 3 6 0 -2.118255 0.704898 -0.656555 4 6 0 -2.118573 -0.702856 -0.657572 5 6 0 -1.176421 -1.364268 0.115438 6 6 0 -0.729621 -0.779867 1.439991 7 1 0 0.254078 1.182234 1.706591 8 1 0 -1.073280 2.445001 0.024082 9 1 0 -2.683730 1.246086 -1.412695 10 1 0 -2.684268 -1.242693 -1.414514 11 1 0 -1.074397 -2.444396 0.020632 12 1 0 0.253127 -1.184846 1.705364 13 6 0 2.431423 -0.001021 0.335013 14 6 0 0.739614 -0.694168 -0.998726 15 6 0 0.740045 0.695053 -0.997771 16 1 0 3.508199 -0.001213 0.120191 17 1 0 0.459521 -1.343509 -1.811385 18 1 0 0.460325 1.345716 -1.809502 19 1 0 2.263763 -0.001716 1.420815 20 8 0 1.822793 -1.148342 -0.249983 21 8 0 1.823518 1.147498 -0.248409 22 1 0 -1.418168 1.140865 2.216428 23 1 0 -1.419287 -1.142952 2.214642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.516978 1.386607 0.000000 4 C 2.920409 2.400948 1.407755 0.000000 5 C 2.558906 2.729056 2.400932 1.386601 0.000000 6 C 1.558177 2.558885 2.920332 2.516921 1.515122 7 H 1.095545 2.145558 3.382347 3.843476 3.326074 8 H 2.214525 1.089071 2.140840 3.386191 3.811760 9 H 3.490470 2.151540 1.088299 2.165176 3.379515 10 H 4.007681 3.379524 2.165175 1.088299 2.151543 11 H 3.538736 3.811761 3.386189 2.140847 1.089070 12 H 2.211002 3.326276 3.843599 3.382417 2.145615 13 C 3.437916 3.863260 4.709681 4.709593 3.863055 14 C 3.205875 3.025522 3.200293 2.878488 2.315510 15 C 2.848330 2.315718 2.878611 3.200248 3.025373 16 H 4.506286 4.879111 5.723540 5.723442 4.878894 17 H 4.061169 3.705304 3.489202 2.896255 2.527723 18 H 3.507506 2.527873 2.896378 3.489170 3.705178 19 H 3.092863 3.923874 4.900699 4.900629 3.923700 20 O 3.617108 3.929667 4.373975 3.987349 3.029099 21 O 3.083206 3.029336 3.987487 4.373935 3.929502 22 H 1.098886 2.124820 2.989017 3.485650 3.278459 23 H 2.183147 3.278190 3.485238 2.988695 2.124764 6 7 8 9 10 6 C 0.000000 7 H 2.211013 0.000000 8 H 3.538739 2.487427 0.000000 9 H 4.007599 4.285410 2.468861 0.000000 10 H 3.490423 4.924981 4.273632 2.488780 0.000000 11 H 2.214522 4.214232 4.889398 4.273644 2.468890 12 H 1.095548 2.367081 4.214482 4.925125 4.285473 13 C 3.437990 2.832340 4.285165 5.547481 5.547331 14 C 2.848393 3.327968 3.766577 3.956670 3.492381 15 C 3.205931 2.790535 2.719311 3.492569 3.956571 16 H 4.506362 3.808742 5.194531 6.499652 6.499480 17 H 3.507592 4.335636 4.480092 4.092064 3.170344 18 H 4.061192 3.525929 2.631046 3.170562 4.091985 19 H 3.092934 2.349945 4.367281 5.836393 5.836277 20 O 3.083278 3.423541 4.623252 5.233921 4.656031 21 O 3.617175 2.507264 3.185782 4.656240 5.233827 22 H 2.183154 1.748728 2.574121 3.844900 4.524168 23 H 1.098888 2.909426 4.218018 4.523704 3.844593 11 12 13 14 15 11 H 0.000000 12 H 2.487390 0.000000 13 C 4.284821 2.832715 0.000000 14 C 2.719012 2.790975 2.263080 0.000000 15 C 3.766362 3.328371 2.263093 1.389221 0.000000 16 H 5.194154 3.809101 1.097996 3.065490 3.065502 17 H 2.630806 3.526372 3.209003 1.077270 2.212780 18 H 4.479923 4.336008 3.209030 2.212800 1.077271 19 H 4.366980 2.350196 1.098670 2.942227 2.942238 20 O 3.185388 2.507701 1.424429 1.392899 2.264870 21 O 4.622986 3.423914 1.424439 2.264853 1.392898 22 H 4.218269 2.909183 4.434295 4.284925 3.897141 23 H 2.574177 1.748740 4.434521 3.897178 4.284925 16 17 18 19 20 16 H 0.000000 17 H 3.850608 0.000000 18 H 3.850645 2.689226 0.000000 19 H 1.800067 3.937362 3.937374 0.000000 20 O 2.072083 2.081965 3.241719 2.073830 0.000000 21 O 2.072089 3.241682 2.081970 2.073841 2.295841 22 H 5.474271 5.091278 4.447338 3.936383 4.671988 23 H 5.474524 4.447363 5.091183 3.936679 4.072528 21 22 23 21 O 0.000000 22 H 4.072345 0.000000 23 H 4.672105 2.283818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792251 0.779261 1.416596 2 6 0 -1.194146 1.364537 0.078119 3 6 0 -2.109706 0.703726 -0.726715 4 6 0 -2.109576 -0.704028 -0.726602 5 6 0 -1.193908 -1.364520 0.078361 6 6 0 -0.792325 -0.778916 1.416791 7 1 0 0.181220 1.183713 1.714912 8 1 0 -1.088856 2.444708 -0.012541 9 1 0 -2.649448 1.244128 -1.501982 10 1 0 -2.649193 -1.244652 -1.501802 11 1 0 -1.088419 -2.444690 -0.012066 12 1 0 0.181007 -1.183368 1.715572 13 6 0 2.404047 0.000061 0.418705 14 6 0 0.758510 -0.694696 -0.970919 15 6 0 0.758501 0.694525 -0.971075 16 1 0 3.487472 0.000042 0.240416 17 1 0 0.506248 -1.344777 -1.792058 18 1 0 0.506198 1.344449 -1.792327 19 1 0 2.199767 0.000180 1.498216 20 8 0 1.815884 -1.147923 -0.185608 21 8 0 1.815881 1.147918 -0.185870 22 1 0 -1.507297 1.142215 2.167945 23 1 0 -1.507685 -1.141603 2.167972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100586 1.0127524 0.9486929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060601 0.374478 -0.023519 -0.031232 -0.033020 0.333679 2 C 0.374478 4.999248 0.553434 -0.043943 -0.022711 -0.033027 3 C -0.023519 0.553434 4.906197 0.509928 -0.043944 -0.031229 4 C -0.031232 -0.043943 0.509928 4.906265 0.553400 -0.023518 5 C -0.033020 -0.022711 -0.043944 0.553400 4.999290 0.374473 6 C 0.333679 -0.033027 -0.031229 -0.023518 0.374473 5.060580 7 H 0.352741 -0.033822 0.003492 0.001074 0.001387 -0.027675 8 H -0.051200 0.361913 -0.042415 0.007379 0.000137 0.005215 9 H 0.005698 -0.052126 0.367130 -0.051752 0.006077 -0.000156 10 H -0.000156 0.006077 -0.051750 0.367131 -0.052128 0.005698 11 H 0.005215 0.000137 0.007379 -0.042416 0.361915 -0.051199 12 H -0.027677 0.001390 0.001073 0.003494 -0.033811 0.352752 13 C -0.000449 0.000260 -0.000126 -0.000126 0.000260 -0.000449 14 C -0.014419 -0.006325 -0.022830 -0.016903 0.109668 -0.004126 15 C -0.004115 0.109651 -0.016884 -0.022839 -0.006325 -0.014423 16 H 0.000065 -0.000074 0.000006 0.000006 -0.000074 0.000066 17 H 0.000286 0.001041 0.002106 -0.004215 -0.018631 0.000462 18 H 0.000460 -0.018621 -0.004214 0.002107 0.001041 0.000286 19 H 0.000523 0.000715 -0.000062 -0.000062 0.000715 0.000521 20 O 0.000320 -0.000388 0.000474 0.000580 -0.010800 -0.004492 21 O -0.004502 -0.010794 0.000580 0.000474 -0.000389 0.000321 22 H 0.375818 -0.039430 -0.005860 0.001687 0.002385 -0.034061 23 H -0.034060 0.002383 0.001689 -0.005866 -0.039439 0.375820 7 8 9 10 11 12 1 C 0.352741 -0.051200 0.005698 -0.000156 0.005215 -0.027677 2 C -0.033822 0.361913 -0.052126 0.006077 0.000137 0.001390 3 C 0.003492 -0.042415 0.367130 -0.051750 0.007379 0.001073 4 C 0.001074 0.007379 -0.051752 0.367131 -0.042416 0.003494 5 C 0.001387 0.000137 0.006077 -0.052128 0.361915 -0.033811 6 C -0.027675 0.005215 -0.000156 0.005698 -0.051199 0.352752 7 H 0.605954 -0.000665 -0.000199 0.000017 -0.000156 -0.012412 8 H -0.000665 0.613634 -0.007995 -0.000145 -0.000004 -0.000156 9 H -0.000199 -0.007995 0.624219 -0.007408 -0.000145 0.000017 10 H 0.000017 -0.000145 -0.007408 0.624218 -0.007994 -0.000199 11 H -0.000156 -0.000004 -0.000145 -0.007994 0.613631 -0.000667 12 H -0.012412 -0.000156 0.000017 -0.000199 -0.000667 0.605942 13 C -0.000292 -0.000038 0.000000 0.000000 -0.000038 -0.000291 14 C 0.000553 0.001099 -0.000074 0.000631 -0.008905 -0.010500 15 C -0.010515 -0.008900 0.000631 -0.000074 0.001100 0.000554 16 H 0.000259 0.000000 0.000000 0.000000 0.000000 0.000259 17 H -0.000050 -0.000034 0.000020 0.000298 -0.000381 0.000522 18 H 0.000523 -0.000379 0.000298 0.000020 -0.000034 -0.000050 19 H -0.001806 0.000009 0.000000 0.000000 0.000009 -0.001802 20 O 0.000124 -0.000011 0.000001 -0.000014 0.000524 0.013071 21 O 0.013086 0.000523 -0.000014 0.000001 -0.000011 0.000123 22 H -0.042571 -0.000657 -0.000050 -0.000001 -0.000112 0.004404 23 H 0.004406 -0.000112 -0.000001 -0.000050 -0.000655 -0.042566 13 14 15 16 17 18 1 C -0.000449 -0.014419 -0.004115 0.000065 0.000286 0.000460 2 C 0.000260 -0.006325 0.109651 -0.000074 0.001041 -0.018621 3 C -0.000126 -0.022830 -0.016884 0.000006 0.002106 -0.004214 4 C -0.000126 -0.016903 -0.022839 0.000006 -0.004215 0.002107 5 C 0.000260 0.109668 -0.006325 -0.000074 -0.018631 0.001041 6 C -0.000449 -0.004126 -0.014423 0.000066 0.000462 0.000286 7 H -0.000292 0.000553 -0.010515 0.000259 -0.000050 0.000523 8 H -0.000038 0.001099 -0.008900 0.000000 -0.000034 -0.000379 9 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 10 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 11 H -0.000038 -0.008905 0.001100 0.000000 -0.000381 -0.000034 12 H -0.000291 -0.010500 0.000554 0.000259 0.000522 -0.000050 13 C 4.669073 -0.058176 -0.058174 0.366229 0.005649 0.005649 14 C -0.058176 4.923714 0.490221 0.003982 0.381034 -0.042177 15 C -0.058174 0.490221 4.923718 0.003983 -0.042178 0.381031 16 H 0.366229 0.003982 0.003983 0.618285 0.000081 0.000081 17 H 0.005649 0.381034 -0.042178 0.000081 0.540699 -0.000192 18 H 0.005649 -0.042177 0.381031 0.000081 -0.000192 0.540690 19 H 0.360618 0.004888 0.004888 -0.072751 -0.000394 -0.000394 20 O 0.255656 0.230647 -0.039176 -0.035469 -0.036732 0.002500 21 O 0.255652 -0.039178 0.230651 -0.035468 0.002500 -0.036732 22 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 23 H -0.000014 0.002065 0.000341 -0.000002 -0.000059 0.000003 19 20 21 22 23 1 C 0.000523 0.000320 -0.004502 0.375818 -0.034060 2 C 0.000715 -0.000388 -0.010794 -0.039430 0.002383 3 C -0.000062 0.000474 0.000580 -0.005860 0.001689 4 C -0.000062 0.000580 0.000474 0.001687 -0.005866 5 C 0.000715 -0.010800 -0.000389 0.002385 -0.039439 6 C 0.000521 -0.004492 0.000321 -0.034061 0.375820 7 H -0.001806 0.000124 0.013086 -0.042571 0.004406 8 H 0.000009 -0.000011 0.000523 -0.000657 -0.000112 9 H 0.000000 0.000001 -0.000014 -0.000050 -0.000001 10 H 0.000000 -0.000014 0.000001 -0.000001 -0.000050 11 H 0.000009 0.000524 -0.000011 -0.000112 -0.000655 12 H -0.001802 0.013071 0.000123 0.004404 -0.042566 13 C 0.360618 0.255656 0.255652 -0.000014 -0.000014 14 C 0.004888 0.230647 -0.039178 0.000341 0.002065 15 C 0.004888 -0.039176 0.230651 0.002064 0.000341 16 H -0.072751 -0.035469 -0.035468 -0.000002 -0.000002 17 H -0.000394 -0.036732 0.002500 0.000003 -0.000059 18 H -0.000394 0.002500 -0.036732 -0.000059 0.000003 19 H 0.665553 -0.050949 -0.050948 0.000088 0.000088 20 O -0.050949 8.190573 -0.042486 -0.000028 0.000029 21 O -0.050948 -0.042486 8.190559 0.000029 -0.000028 22 H 0.000088 -0.000028 0.000029 0.602096 -0.012447 23 H 0.000088 0.000029 -0.000028 -0.012447 0.602093 Mulliken charges: 1 1 C -0.285534 2 C -0.149465 3 C -0.110655 4 C -0.110652 5 C -0.149478 6 C -0.285516 7 H 0.146546 8 H 0.122802 9 H 0.115828 10 H 0.115826 11 H 0.122809 12 H 0.146531 13 C 0.199142 14 C 0.074773 15 C 0.074773 16 H 0.150538 17 H 0.168165 18 H 0.168164 19 H 0.140552 20 O -0.473953 21 O -0.473951 22 H 0.146374 23 H 0.146382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007386 2 C -0.026663 3 C 0.005174 4 C 0.005174 5 C -0.026670 6 C 0.007397 13 C 0.490232 14 C 0.242937 15 C 0.242937 20 O -0.473953 21 O -0.473951 Electronic spatial extent (au): = 1462.8654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5926 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5926 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3296 YYYY= -454.0203 ZZZZ= -400.8116 XXXY= 0.0010 XXXZ= 25.2477 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4231 ZZZY= -0.0020 XXYY= -270.3031 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505348093436D+02 E-N=-2.466038119883D+03 KE= 4.958567328360D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|TW2115|14-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7290538434 ,0.778309879,1.441040352|C,-1.1757907831,1.3647875255,0.117387314|C,-2 .118254608,0.7048983025,-0.6565553583|C,-2.1185734902,-0.7028558571,-0 .6575719596|C,-1.1764209693,-1.364268113,0.1154383294|C,-0.7296212996, -0.7798669217,1.4399913835|H,0.254077811,1.182234326,1.7065906719|H,-1 .0732804332,2.4450007803,0.0240823226|H,-2.6837303742,1.2460859337,-1. 4126949676|H,-2.684267937,-1.2426933235,-1.4145135961|H,-1.0743969564, -2.4443958465,0.0206319535|H,0.2531273804,-1.1848463268,1.7053641512|C ,2.4314225959,-0.0010206884,0.3350132587|C,0.7396136393,-0.6941678077, -0.9987263966|C,0.7400450767,0.6950528374,-0.9977714627|H,3.5081988837 ,-0.0012129632,0.1201906124|H,0.4595207906,-1.3435091686,-1.8113849992 |H,0.4603245955,1.3457159236,-1.8095023288|H,2.2637633704,-0.001715740 4,1.4208146796|O,1.8227925096,-1.1483420467,-0.2499827929|O,1.82351787 43,1.1474984005,-0.2484087022|H,-1.4181675644,1.140865088,2.2164283658 |H,-1.4192872689,-1.1429521927,2.2146421692||Version=EM64W-G09RevD.01| State=1-A|HF=-500.488669|RMSD=5.023e-009|RMSF=2.220e-006|Dipole=0.1110 857,0.0000218,-0.1022966|Quadrupole=-1.047327,-1.3270208,2.3743478,-0. 0017514,2.0478179,-0.0031403|PG=C01 [X(C9H12O2)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 21 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:36:24 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7290538434,0.778309879,1.441040352 C,0,-1.1757907831,1.3647875255,0.117387314 C,0,-2.118254608,0.7048983025,-0.6565553583 C,0,-2.1185734902,-0.7028558571,-0.6575719596 C,0,-1.1764209693,-1.364268113,0.1154383294 C,0,-0.7296212996,-0.7798669217,1.4399913835 H,0,0.254077811,1.182234326,1.7065906719 H,0,-1.0732804332,2.4450007803,0.0240823226 H,0,-2.6837303742,1.2460859337,-1.4126949676 H,0,-2.684267937,-1.2426933235,-1.4145135961 H,0,-1.0743969564,-2.4443958465,0.0206319535 H,0,0.2531273804,-1.1848463268,1.7053641512 C,0,2.4314225959,-0.0010206884,0.3350132587 C,0,0.7396136393,-0.6941678077,-0.9987263966 C,0,0.7400450767,0.6950528374,-0.9977714627 H,0,3.5081988837,-0.0012129632,0.1201906124 H,0,0.4595207906,-1.3435091686,-1.8113849992 H,0,0.4603245955,1.3457159236,-1.8095023288 H,0,2.2637633704,-0.0017157404,1.4208146796 O,0,1.8227925096,-1.1483420467,-0.2499827929 O,0,1.8235178743,1.1474984005,-0.2484087022 H,0,-1.4181675644,1.140865088,2.2164283658 H,0,-1.4192872689,-1.1429521927,2.2146421692 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.3157 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4078 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3866 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.3155 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(7,19) 2.3499 calculate D2E/DX2 analytically ! ! R18 R(12,19) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.098 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7299 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.4899 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.6879 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.6655 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.2795 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.6688 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.2528 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.5329 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 93.7165 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 119.2216 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 98.9689 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 99.6559 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.4544 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.2856 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 119.7792 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.4535 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 119.7791 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.2863 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.2485 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 119.2229 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 98.9722 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 115.5325 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 93.7275 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 99.6492 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.7312 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 111.6644 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 109.2788 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.4941 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 107.6833 calculate D2E/DX2 analytically ! ! A30 A(12,6,23) 105.6695 calculate D2E/DX2 analytically ! ! A31 A(1,7,19) 123.5194 calculate D2E/DX2 analytically ! ! A32 A(6,12,19) 123.5051 calculate D2E/DX2 analytically ! ! A33 A(16,13,19) 110.0604 calculate D2E/DX2 analytically ! ! A34 A(16,13,20) 109.7874 calculate D2E/DX2 analytically ! ! A35 A(16,13,21) 109.7872 calculate D2E/DX2 analytically ! ! A36 A(19,13,20) 109.8869 calculate D2E/DX2 analytically ! ! A37 A(19,13,21) 109.8871 calculate D2E/DX2 analytically ! ! A38 A(20,13,21) 107.3904 calculate D2E/DX2 analytically ! ! A39 A(5,14,15) 106.8174 calculate D2E/DX2 analytically ! ! A40 A(5,14,17) 88.4757 calculate D2E/DX2 analytically ! ! A41 A(5,14,20) 106.8861 calculate D2E/DX2 analytically ! ! A42 A(15,14,17) 127.1113 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 108.993 calculate D2E/DX2 analytically ! ! A44 A(17,14,20) 114.2774 calculate D2E/DX2 analytically ! ! A45 A(2,15,14) 106.8152 calculate D2E/DX2 analytically ! ! A46 A(2,15,18) 88.4734 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 106.8889 calculate D2E/DX2 analytically ! ! A48 A(14,15,18) 127.1133 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 108.9919 calculate D2E/DX2 analytically ! ! A50 A(18,15,21) 114.2779 calculate D2E/DX2 analytically ! ! A51 A(7,19,12) 60.4795 calculate D2E/DX2 analytically ! ! A52 A(7,19,13) 104.4996 calculate D2E/DX2 analytically ! ! A53 A(12,19,13) 104.5088 calculate D2E/DX2 analytically ! ! A54 A(13,20,14) 106.8821 calculate D2E/DX2 analytically ! ! A55 A(13,21,15) 106.8825 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.6012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.5848 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -70.034 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 157.5517 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -47.6342 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 54.9165 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -88.0186 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) 66.7955 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 169.3462 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0156 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 123.7767 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -119.6832 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -123.7399 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 0.0212 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 116.5614 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 119.7198 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,12) -116.5191 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 0.021 calculate D2E/DX2 analytically ! ! D19 D(2,1,7,19) -101.5005 calculate D2E/DX2 analytically ! ! D20 D(6,1,7,19) 24.0645 calculate D2E/DX2 analytically ! ! D21 D(22,1,7,19) 142.777 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -34.4277 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 159.4824 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 171.6756 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) 5.5857 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,4) 65.2451 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,9) -100.8449 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,14) 64.9043 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,18) -166.5957 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,21) -51.6502 calculate D2E/DX2 analytically ! ! D31 D(3,2,15,14) -56.5205 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,18) 71.9795 calculate D2E/DX2 analytically ! ! D33 D(3,2,15,21) -173.075 calculate D2E/DX2 analytically ! ! D34 D(8,2,15,14) -178.4035 calculate D2E/DX2 analytically ! ! D35 D(8,2,15,18) -49.9035 calculate D2E/DX2 analytically ! ! D36 D(8,2,15,21) 65.042 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 0.0011 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -166.1602 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,5) 166.1634 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,10) 0.002 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 34.4337 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -171.6781 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,14) -65.2531 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -159.4774 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) -5.5892 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,14) 100.8358 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.6256 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -157.5788 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,23) 87.991 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 172.5681 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.6149 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,23) -66.8153 calculate D2E/DX2 analytically ! ! D53 D(14,5,6,1) 70.0194 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,12) -54.9338 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,23) -169.364 calculate D2E/DX2 analytically ! ! D56 D(4,5,14,15) 56.5245 calculate D2E/DX2 analytically ! ! D57 D(4,5,14,17) -71.9746 calculate D2E/DX2 analytically ! ! D58 D(4,5,14,20) 173.0799 calculate D2E/DX2 analytically ! ! D59 D(6,5,14,15) -64.8989 calculate D2E/DX2 analytically ! ! D60 D(6,5,14,17) 166.6019 calculate D2E/DX2 analytically ! ! D61 D(6,5,14,20) 51.6565 calculate D2E/DX2 analytically ! ! D62 D(11,5,14,15) 178.4079 calculate D2E/DX2 analytically ! ! D63 D(11,5,14,17) 49.9088 calculate D2E/DX2 analytically ! ! D64 D(11,5,14,20) -65.0366 calculate D2E/DX2 analytically ! ! D65 D(1,6,12,19) -24.0918 calculate D2E/DX2 analytically ! ! D66 D(5,6,12,19) 101.4771 calculate D2E/DX2 analytically ! ! D67 D(23,6,12,19) -142.8033 calculate D2E/DX2 analytically ! ! D68 D(1,7,19,12) -26.0268 calculate D2E/DX2 analytically ! ! D69 D(1,7,19,13) 72.6546 calculate D2E/DX2 analytically ! ! D70 D(6,12,19,7) 26.0383 calculate D2E/DX2 analytically ! ! D71 D(6,12,19,13) -72.6274 calculate D2E/DX2 analytically ! ! D72 D(16,13,19,7) 148.6542 calculate D2E/DX2 analytically ! ! D73 D(16,13,19,12) -148.6547 calculate D2E/DX2 analytically ! ! D74 D(20,13,19,7) -90.3254 calculate D2E/DX2 analytically ! ! D75 D(20,13,19,12) -27.6343 calculate D2E/DX2 analytically ! ! D76 D(21,13,19,7) 27.6339 calculate D2E/DX2 analytically ! ! D77 D(21,13,19,12) 90.325 calculate D2E/DX2 analytically ! ! D78 D(16,13,20,14) -128.3925 calculate D2E/DX2 analytically ! ! D79 D(19,13,20,14) 110.4231 calculate D2E/DX2 analytically ! ! D80 D(21,13,20,14) -9.0728 calculate D2E/DX2 analytically ! ! D81 D(16,13,21,15) 128.3929 calculate D2E/DX2 analytically ! ! D82 D(19,13,21,15) -110.4226 calculate D2E/DX2 analytically ! ! D83 D(20,13,21,15) 9.0731 calculate D2E/DX2 analytically ! ! D84 D(5,14,15,2) -0.0012 calculate D2E/DX2 analytically ! ! D85 D(5,14,15,18) -101.1739 calculate D2E/DX2 analytically ! ! D86 D(5,14,15,21) 115.148 calculate D2E/DX2 analytically ! ! D87 D(17,14,15,2) 101.1755 calculate D2E/DX2 analytically ! ! D88 D(17,14,15,18) 0.0027 calculate D2E/DX2 analytically ! ! D89 D(17,14,15,21) -143.6754 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) -115.1487 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,18) 143.6786 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 0.0005 calculate D2E/DX2 analytically ! ! D93 D(5,14,20,13) -109.4368 calculate D2E/DX2 analytically ! ! D94 D(15,14,20,13) 5.6664 calculate D2E/DX2 analytically ! ! D95 D(17,14,20,13) 154.4542 calculate D2E/DX2 analytically ! ! D96 D(2,15,21,13) 109.4345 calculate D2E/DX2 analytically ! ! D97 D(14,15,21,13) -5.6671 calculate D2E/DX2 analytically ! ! D98 D(18,15,21,13) -154.4576 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729054 0.778310 1.441040 2 6 0 -1.175791 1.364788 0.117387 3 6 0 -2.118255 0.704898 -0.656555 4 6 0 -2.118573 -0.702856 -0.657572 5 6 0 -1.176421 -1.364268 0.115438 6 6 0 -0.729621 -0.779867 1.439991 7 1 0 0.254078 1.182234 1.706591 8 1 0 -1.073280 2.445001 0.024082 9 1 0 -2.683730 1.246086 -1.412695 10 1 0 -2.684268 -1.242693 -1.414514 11 1 0 -1.074397 -2.444396 0.020632 12 1 0 0.253127 -1.184846 1.705364 13 6 0 2.431423 -0.001021 0.335013 14 6 0 0.739614 -0.694168 -0.998726 15 6 0 0.740045 0.695053 -0.997771 16 1 0 3.508199 -0.001213 0.120191 17 1 0 0.459521 -1.343509 -1.811385 18 1 0 0.460325 1.345716 -1.809502 19 1 0 2.263763 -0.001716 1.420815 20 8 0 1.822793 -1.148342 -0.249983 21 8 0 1.823518 1.147498 -0.248409 22 1 0 -1.418168 1.140865 2.216428 23 1 0 -1.419287 -1.142952 2.214642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.516978 1.386607 0.000000 4 C 2.920409 2.400948 1.407755 0.000000 5 C 2.558906 2.729056 2.400932 1.386601 0.000000 6 C 1.558177 2.558885 2.920332 2.516921 1.515122 7 H 1.095545 2.145558 3.382347 3.843476 3.326074 8 H 2.214525 1.089071 2.140840 3.386191 3.811760 9 H 3.490470 2.151540 1.088299 2.165176 3.379515 10 H 4.007681 3.379524 2.165175 1.088299 2.151543 11 H 3.538736 3.811761 3.386189 2.140847 1.089070 12 H 2.211002 3.326276 3.843599 3.382417 2.145615 13 C 3.437916 3.863260 4.709681 4.709593 3.863055 14 C 3.205875 3.025522 3.200293 2.878488 2.315510 15 C 2.848330 2.315718 2.878611 3.200248 3.025373 16 H 4.506286 4.879111 5.723540 5.723442 4.878894 17 H 4.061169 3.705304 3.489202 2.896255 2.527723 18 H 3.507506 2.527873 2.896378 3.489170 3.705178 19 H 3.092863 3.923874 4.900699 4.900629 3.923700 20 O 3.617108 3.929667 4.373975 3.987349 3.029099 21 O 3.083206 3.029336 3.987487 4.373935 3.929502 22 H 1.098886 2.124820 2.989017 3.485650 3.278459 23 H 2.183147 3.278190 3.485238 2.988695 2.124764 6 7 8 9 10 6 C 0.000000 7 H 2.211013 0.000000 8 H 3.538739 2.487427 0.000000 9 H 4.007599 4.285410 2.468861 0.000000 10 H 3.490423 4.924981 4.273632 2.488780 0.000000 11 H 2.214522 4.214232 4.889398 4.273644 2.468890 12 H 1.095548 2.367081 4.214482 4.925125 4.285473 13 C 3.437990 2.832340 4.285165 5.547481 5.547331 14 C 2.848393 3.327968 3.766577 3.956670 3.492381 15 C 3.205931 2.790535 2.719311 3.492569 3.956571 16 H 4.506362 3.808742 5.194531 6.499652 6.499480 17 H 3.507592 4.335636 4.480092 4.092064 3.170344 18 H 4.061192 3.525929 2.631046 3.170562 4.091985 19 H 3.092934 2.349945 4.367281 5.836393 5.836277 20 O 3.083278 3.423541 4.623252 5.233921 4.656031 21 O 3.617175 2.507264 3.185782 4.656240 5.233827 22 H 2.183154 1.748728 2.574121 3.844900 4.524168 23 H 1.098888 2.909426 4.218018 4.523704 3.844593 11 12 13 14 15 11 H 0.000000 12 H 2.487390 0.000000 13 C 4.284821 2.832715 0.000000 14 C 2.719012 2.790975 2.263080 0.000000 15 C 3.766362 3.328371 2.263093 1.389221 0.000000 16 H 5.194154 3.809101 1.097996 3.065490 3.065502 17 H 2.630806 3.526372 3.209003 1.077270 2.212780 18 H 4.479923 4.336008 3.209030 2.212800 1.077271 19 H 4.366980 2.350196 1.098670 2.942227 2.942238 20 O 3.185388 2.507701 1.424429 1.392899 2.264870 21 O 4.622986 3.423914 1.424439 2.264853 1.392898 22 H 4.218269 2.909183 4.434295 4.284925 3.897141 23 H 2.574177 1.748740 4.434521 3.897178 4.284925 16 17 18 19 20 16 H 0.000000 17 H 3.850608 0.000000 18 H 3.850645 2.689226 0.000000 19 H 1.800067 3.937362 3.937374 0.000000 20 O 2.072083 2.081965 3.241719 2.073830 0.000000 21 O 2.072089 3.241682 2.081970 2.073841 2.295841 22 H 5.474271 5.091278 4.447338 3.936383 4.671988 23 H 5.474524 4.447363 5.091183 3.936679 4.072528 21 22 23 21 O 0.000000 22 H 4.072345 0.000000 23 H 4.672105 2.283818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792251 0.779261 1.416596 2 6 0 -1.194146 1.364537 0.078119 3 6 0 -2.109706 0.703726 -0.726715 4 6 0 -2.109576 -0.704028 -0.726602 5 6 0 -1.193908 -1.364520 0.078361 6 6 0 -0.792325 -0.778916 1.416791 7 1 0 0.181220 1.183713 1.714912 8 1 0 -1.088856 2.444708 -0.012541 9 1 0 -2.649448 1.244128 -1.501982 10 1 0 -2.649193 -1.244652 -1.501802 11 1 0 -1.088419 -2.444690 -0.012066 12 1 0 0.181007 -1.183368 1.715572 13 6 0 2.404047 0.000061 0.418705 14 6 0 0.758510 -0.694696 -0.970919 15 6 0 0.758501 0.694525 -0.971075 16 1 0 3.487472 0.000042 0.240416 17 1 0 0.506248 -1.344777 -1.792058 18 1 0 0.506198 1.344449 -1.792327 19 1 0 2.199767 0.000180 1.498216 20 8 0 1.815884 -1.147923 -0.185608 21 8 0 1.815881 1.147918 -0.185870 22 1 0 -1.507297 1.142215 2.167945 23 1 0 -1.507685 -1.141603 2.167972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100586 1.0127524 0.9486929 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348093436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Ts(BERY\BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.82D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.82D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060601 0.374478 -0.023519 -0.031232 -0.033020 0.333679 2 C 0.374478 4.999248 0.553434 -0.043943 -0.022711 -0.033027 3 C -0.023519 0.553434 4.906197 0.509928 -0.043944 -0.031229 4 C -0.031232 -0.043943 0.509928 4.906266 0.553400 -0.023518 5 C -0.033020 -0.022711 -0.043944 0.553400 4.999289 0.374473 6 C 0.333679 -0.033027 -0.031229 -0.023518 0.374473 5.060580 7 H 0.352741 -0.033822 0.003492 0.001074 0.001387 -0.027675 8 H -0.051200 0.361913 -0.042415 0.007379 0.000137 0.005215 9 H 0.005698 -0.052126 0.367130 -0.051752 0.006077 -0.000156 10 H -0.000156 0.006077 -0.051750 0.367131 -0.052128 0.005698 11 H 0.005215 0.000137 0.007379 -0.042416 0.361915 -0.051199 12 H -0.027677 0.001390 0.001073 0.003494 -0.033811 0.352752 13 C -0.000449 0.000260 -0.000126 -0.000126 0.000260 -0.000449 14 C -0.014419 -0.006325 -0.022830 -0.016903 0.109668 -0.004126 15 C -0.004115 0.109651 -0.016884 -0.022839 -0.006325 -0.014423 16 H 0.000065 -0.000074 0.000006 0.000006 -0.000074 0.000066 17 H 0.000286 0.001041 0.002106 -0.004215 -0.018631 0.000462 18 H 0.000460 -0.018621 -0.004214 0.002107 0.001041 0.000286 19 H 0.000523 0.000715 -0.000062 -0.000062 0.000715 0.000521 20 O 0.000320 -0.000388 0.000474 0.000580 -0.010800 -0.004492 21 O -0.004502 -0.010794 0.000580 0.000474 -0.000389 0.000321 22 H 0.375818 -0.039430 -0.005860 0.001687 0.002385 -0.034061 23 H -0.034060 0.002383 0.001689 -0.005866 -0.039439 0.375820 7 8 9 10 11 12 1 C 0.352741 -0.051200 0.005698 -0.000156 0.005215 -0.027677 2 C -0.033822 0.361913 -0.052126 0.006077 0.000137 0.001390 3 C 0.003492 -0.042415 0.367130 -0.051750 0.007379 0.001073 4 C 0.001074 0.007379 -0.051752 0.367131 -0.042416 0.003494 5 C 0.001387 0.000137 0.006077 -0.052128 0.361915 -0.033811 6 C -0.027675 0.005215 -0.000156 0.005698 -0.051199 0.352752 7 H 0.605954 -0.000665 -0.000199 0.000017 -0.000156 -0.012412 8 H -0.000665 0.613633 -0.007995 -0.000145 -0.000004 -0.000156 9 H -0.000199 -0.007995 0.624219 -0.007408 -0.000145 0.000017 10 H 0.000017 -0.000145 -0.007408 0.624218 -0.007994 -0.000199 11 H -0.000156 -0.000004 -0.000145 -0.007994 0.613631 -0.000667 12 H -0.012412 -0.000156 0.000017 -0.000199 -0.000667 0.605942 13 C -0.000292 -0.000038 0.000000 0.000000 -0.000038 -0.000291 14 C 0.000553 0.001099 -0.000074 0.000631 -0.008905 -0.010500 15 C -0.010515 -0.008900 0.000631 -0.000074 0.001100 0.000554 16 H 0.000259 0.000000 0.000000 0.000000 0.000000 0.000259 17 H -0.000050 -0.000034 0.000020 0.000298 -0.000381 0.000522 18 H 0.000523 -0.000379 0.000298 0.000020 -0.000034 -0.000050 19 H -0.001806 0.000009 0.000000 0.000000 0.000009 -0.001802 20 O 0.000124 -0.000011 0.000001 -0.000014 0.000524 0.013071 21 O 0.013086 0.000523 -0.000014 0.000001 -0.000011 0.000123 22 H -0.042571 -0.000657 -0.000050 -0.000001 -0.000112 0.004404 23 H 0.004406 -0.000112 -0.000001 -0.000050 -0.000655 -0.042566 13 14 15 16 17 18 1 C -0.000449 -0.014419 -0.004115 0.000065 0.000286 0.000460 2 C 0.000260 -0.006325 0.109651 -0.000074 0.001041 -0.018621 3 C -0.000126 -0.022830 -0.016884 0.000006 0.002106 -0.004214 4 C -0.000126 -0.016903 -0.022839 0.000006 -0.004215 0.002107 5 C 0.000260 0.109668 -0.006325 -0.000074 -0.018631 0.001041 6 C -0.000449 -0.004126 -0.014423 0.000066 0.000462 0.000286 7 H -0.000292 0.000553 -0.010515 0.000259 -0.000050 0.000523 8 H -0.000038 0.001099 -0.008900 0.000000 -0.000034 -0.000379 9 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 10 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 11 H -0.000038 -0.008905 0.001100 0.000000 -0.000381 -0.000034 12 H -0.000291 -0.010500 0.000554 0.000259 0.000522 -0.000050 13 C 4.669072 -0.058176 -0.058174 0.366229 0.005649 0.005649 14 C -0.058176 4.923713 0.490221 0.003982 0.381034 -0.042177 15 C -0.058174 0.490221 4.923717 0.003983 -0.042178 0.381031 16 H 0.366229 0.003982 0.003983 0.618285 0.000081 0.000081 17 H 0.005649 0.381034 -0.042178 0.000081 0.540699 -0.000192 18 H 0.005649 -0.042177 0.381031 0.000081 -0.000192 0.540690 19 H 0.360618 0.004888 0.004888 -0.072751 -0.000394 -0.000394 20 O 0.255656 0.230647 -0.039176 -0.035469 -0.036732 0.002500 21 O 0.255652 -0.039178 0.230651 -0.035468 0.002500 -0.036732 22 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 23 H -0.000014 0.002065 0.000341 -0.000002 -0.000059 0.000003 19 20 21 22 23 1 C 0.000523 0.000320 -0.004502 0.375818 -0.034060 2 C 0.000715 -0.000388 -0.010794 -0.039430 0.002383 3 C -0.000062 0.000474 0.000580 -0.005860 0.001689 4 C -0.000062 0.000580 0.000474 0.001687 -0.005866 5 C 0.000715 -0.010800 -0.000389 0.002385 -0.039439 6 C 0.000521 -0.004492 0.000321 -0.034061 0.375820 7 H -0.001806 0.000124 0.013086 -0.042571 0.004406 8 H 0.000009 -0.000011 0.000523 -0.000657 -0.000112 9 H 0.000000 0.000001 -0.000014 -0.000050 -0.000001 10 H 0.000000 -0.000014 0.000001 -0.000001 -0.000050 11 H 0.000009 0.000524 -0.000011 -0.000112 -0.000655 12 H -0.001802 0.013071 0.000123 0.004404 -0.042566 13 C 0.360618 0.255656 0.255652 -0.000014 -0.000014 14 C 0.004888 0.230647 -0.039178 0.000341 0.002065 15 C 0.004888 -0.039176 0.230651 0.002064 0.000341 16 H -0.072751 -0.035469 -0.035468 -0.000002 -0.000002 17 H -0.000394 -0.036732 0.002500 0.000003 -0.000059 18 H -0.000394 0.002500 -0.036732 -0.000059 0.000003 19 H 0.665553 -0.050949 -0.050948 0.000088 0.000088 20 O -0.050949 8.190573 -0.042486 -0.000028 0.000029 21 O -0.050948 -0.042486 8.190559 0.000029 -0.000028 22 H 0.000088 -0.000028 0.000029 0.602097 -0.012447 23 H 0.000088 0.000029 -0.000028 -0.012447 0.602093 Mulliken charges: 1 1 C -0.285534 2 C -0.149465 3 C -0.110655 4 C -0.110653 5 C -0.149478 6 C -0.285516 7 H 0.146546 8 H 0.122802 9 H 0.115828 10 H 0.115827 11 H 0.122809 12 H 0.146531 13 C 0.199142 14 C 0.074773 15 C 0.074774 16 H 0.150538 17 H 0.168165 18 H 0.168163 19 H 0.140551 20 O -0.473953 21 O -0.473951 22 H 0.146374 23 H 0.146382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007386 2 C -0.026664 3 C 0.005174 4 C 0.005174 5 C -0.026669 6 C 0.007397 13 C 0.490232 14 C 0.242938 15 C 0.242937 20 O -0.473953 21 O -0.473951 APT charges: 1 1 C 0.068938 2 C 0.123489 3 C -0.099143 4 C -0.099232 5 C 0.123538 6 C 0.068951 7 H -0.021292 8 H -0.027094 9 H 0.001912 10 H 0.001912 11 H -0.027086 12 H -0.021305 13 C 0.788415 14 C 0.345730 15 C 0.345744 16 H -0.078332 17 H 0.008168 18 H 0.008172 19 H -0.070689 20 O -0.678473 21 O -0.678530 22 H -0.041896 23 H -0.041898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005750 2 C 0.096395 3 C -0.097231 4 C -0.097320 5 C 0.096453 6 C 0.005748 13 C 0.639394 14 C 0.353898 15 C 0.353916 20 O -0.678473 21 O -0.678530 Electronic spatial extent (au): = 1462.8654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3298 YYYY= -454.0203 ZZZZ= -400.8117 XXXY= 0.0010 XXXZ= 25.2477 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4231 ZZZY= -0.0020 XXYY= -270.3031 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505348093436D+02 E-N=-2.466038110479D+03 KE= 4.958567302338D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.004 180.117 8.211 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8207 -6.6135 -0.0004 -0.0003 0.0004 1.1566 Low frequencies --- 12.4757 98.5356 123.3761 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5926524 5.1133295 9.0018473 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8207 98.5308 123.3726 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 2 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 3 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 4 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 5 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 7 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 8 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 9 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 10 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 11 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.01 0.00 -0.03 12 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 13 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 14 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 15 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 16 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 17 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 18 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 19 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 21 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 22 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 23 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 4 5 6 A A A Frequencies -- 135.1433 173.0659 200.1025 Red. masses -- 4.5152 4.0356 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4417 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 2 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 3 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 4 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 5 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 6 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 7 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 8 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 9 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 10 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 11 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 12 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 13 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 14 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 15 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 16 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 17 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 18 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 19 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 20 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 22 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 23 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.2593 278.3732 369.6639 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 2 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 3 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 4 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 6 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 7 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 8 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 9 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 10 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 11 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 12 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 13 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 14 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 15 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 16 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 17 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 18 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 19 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 22 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 23 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8227 539.4786 592.9143 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 2 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 3 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 4 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 5 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 6 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 7 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 8 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 9 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 10 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 11 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 12 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 13 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 15 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 16 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 17 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 18 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 19 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 20 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 21 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 22 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 23 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6407 707.3967 745.7545 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5963 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 2 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 4 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 5 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 6 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 7 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 8 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 9 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 10 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 11 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 12 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 13 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 14 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 15 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 16 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 17 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 18 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 19 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 20 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 21 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 22 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 23 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.8986 811.9928 834.9248 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7270 0.0033 19.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 2 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 3 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 4 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 0.06 0.01 0.00 5 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 6 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 7 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 8 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 9 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 10 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 11 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 12 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.02 0.05 13 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 14 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 15 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 16 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 17 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 18 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 19 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 20 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 21 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 22 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 23 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1804 855.6481 875.8248 Red. masses -- 2.2467 1.4309 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3581 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 2 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 4 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 5 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 6 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 7 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 8 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 9 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 10 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 11 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 12 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 13 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 15 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 16 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 17 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 18 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 23 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8034 948.6742 961.8718 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6126 48.4252 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 3 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 4 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 5 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 6 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 7 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 8 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 9 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 10 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.19 11 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 12 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 13 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 14 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 15 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 16 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 17 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 18 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 19 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 20 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 21 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 22 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 23 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 25 26 27 A A A Frequencies -- 962.4942 1007.0756 1012.0949 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9684 19.6779 7.3884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 2 6 0.01 0.10 -0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 3 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 4 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 5 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 6 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 7 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 8 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.34 9 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 10 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 11 1 0.13 0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 12 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 13 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 14 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 15 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 16 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 17 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 18 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 19 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.05 -0.17 0.02 0.01 0.01 0.00 21 8 0.00 0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 22 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 23 1 0.06 -0.07 0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2365 1053.6333 1071.1426 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1909 5.9460 96.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 2 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 3 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 4 6 0.11 0.11 0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 5 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 6 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 7 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 8 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 9 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 10 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 11 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 12 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 13 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 14 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 15 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 16 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 17 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 18 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 19 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 21 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 22 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 23 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 31 32 33 A A A Frequencies -- 1095.3058 1111.4545 1158.1963 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 3 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 5 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 6 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 7 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 8 1 -0.04 0.03 0.01 0.10 0.03 0.31 0.02 0.00 0.02 9 1 -0.01 -0.01 0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 10 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 11 1 0.04 0.03 -0.01 0.10 -0.03 0.31 0.02 0.00 0.02 12 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 13 6 0.00 0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 14 6 0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 15 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 0.01 16 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 17 1 0.58 0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 18 1 -0.58 0.12 0.04 0.03 0.03 0.00 0.02 0.01 0.01 19 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 20 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 21 8 0.10 -0.04 0.10 0.01 0.00 0.00 0.02 0.01 -0.05 22 1 0.05 0.01 0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 23 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5427 1184.7830 1206.1933 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0240 0.0019 208.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 2 6 -0.02 0.00 -0.01 0.04 0.04 0.05 0.01 0.01 0.00 3 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 4 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 6 6 0.01 0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 7 1 0.06 -0.28 0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 8 1 -0.18 -0.02 -0.37 0.29 0.05 0.46 -0.10 0.00 -0.18 9 1 0.17 0.38 0.15 -0.16 -0.36 -0.15 0.10 0.23 0.09 10 1 0.17 -0.38 0.15 0.16 -0.36 0.15 0.10 -0.23 0.09 11 1 -0.18 0.02 -0.37 -0.29 0.05 -0.46 -0.10 0.00 -0.18 12 1 0.06 0.28 0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 13 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 14 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 15 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 16 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 0.09 0.00 0.09 17 1 0.00 0.03 -0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 18 1 0.00 -0.03 -0.05 0.00 0.00 0.01 0.31 0.31 0.18 19 1 0.05 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 0.03 20 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 21 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 22 1 -0.02 0.03 -0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 23 1 -0.02 -0.03 -0.05 0.01 0.10 0.05 0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1208.1320 1236.3044 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2976 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 2 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 7 1 0.00 -0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 8 1 0.01 0.00 0.01 0.10 -0.02 0.03 0.01 0.01 0.04 9 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 10 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 11 1 -0.01 0.00 -0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 12 1 0.00 -0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 13 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 15 6 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 16 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 17 1 0.02 -0.03 0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 18 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 0.03 0.05 0.02 19 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 23 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 -0.04 -0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2835 1318.7111 1371.3557 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 2 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 4 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 5 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 6 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 7 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 8 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 9 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 10 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 11 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 12 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 15 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 16 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 17 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 18 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 19 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 23 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 43 44 45 A A A Frequencies -- 1403.4384 1453.8207 1464.5497 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0461 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 2 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 3 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 4 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 5 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 6 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 7 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 8 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 9 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 10 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 11 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 12 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 13 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 15 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 16 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 17 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 18 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 19 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 21 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 22 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 23 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8108 1521.1473 1540.2828 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0272 1.3330 6.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 2 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 3 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 4 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 5 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 7 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 8 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 9 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 10 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 11 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 13 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 14 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 15 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 16 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 17 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 18 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 19 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 23 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5847 1583.0463 1601.7104 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0771 7.1227 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 2 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 3 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 4 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 5 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 6 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 7 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 8 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 9 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 10 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 11 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 12 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 13 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 14 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 17 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 18 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 19 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.28 0.09 0.22 0.04 0.03 0.03 -0.11 -0.07 -0.09 23 1 0.28 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 52 53 54 A A A Frequencies -- 3017.4180 3020.9022 3036.3409 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5767 106.6121 72.4742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 7 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 13 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 23 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.2221 3069.1158 3087.3833 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5420 7.6584 35.9173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 7 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 12 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 13 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 23 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4895 3159.2509 3171.8840 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 3 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 4 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 5 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 8 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 9 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 10 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 11 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 12 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8080 3290.9063 3307.6449 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0858 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 15 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 18 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861681782.016311902.34511 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69934 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.51 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.11 1330.58 1364.93 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429036D-73 -73.367507 -168.934927 Total V=0 0.689646D+16 15.838626 36.469785 Vib (Bot) 0.908412D-87 -87.041717 -200.420960 Vib (Bot) 1 0.208347D+01 0.318787 0.734033 Vib (Bot) 2 0.165511D+01 0.218828 0.503870 Vib (Bot) 3 0.150653D+01 0.177978 0.409810 Vib (Bot) 4 0.116327D+01 0.065681 0.151237 Vib (Bot) 5 0.996427D+00 -0.001554 -0.003579 Vib (Bot) 6 0.801187D+00 -0.096266 -0.221660 Vib (Bot) 7 0.691254D+00 -0.160363 -0.369249 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708034 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135103 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146021D+03 2.164416 4.983752 Vib (V=0) 1 0.264262D+01 0.422035 0.971772 Vib (V=0) 2 0.222899D+01 0.348108 0.801548 Vib (V=0) 3 0.208734D+01 0.319592 0.735889 Vib (V=0) 4 0.176618D+01 0.247034 0.568817 Vib (V=0) 5 0.161484D+01 0.208129 0.479236 Vib (V=0) 6 0.144441D+01 0.159689 0.367698 Vib (V=0) 7 0.135313D+01 0.131340 0.302421 Vib (V=0) 8 0.120190D+01 0.079869 0.183905 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000208 0.000001288 -0.000001321 2 6 -0.000003184 -0.000004369 -0.000001771 3 6 0.000004142 0.000001847 0.000005330 4 6 -0.000004186 0.000000580 -0.000001790 5 6 0.000005010 -0.000000310 0.000000824 6 6 -0.000000582 -0.000000016 0.000004156 7 1 0.000000323 0.000000920 0.000002755 8 1 0.000001409 -0.000000327 -0.000001701 9 1 0.000000819 -0.000000076 -0.000000768 10 1 0.000000582 0.000000340 -0.000000311 11 1 -0.000001546 -0.000000182 -0.000001346 12 1 -0.000000764 -0.000001098 -0.000002307 13 6 0.000002502 0.000001492 -0.000000406 14 6 -0.000009057 -0.000003315 0.000001130 15 6 0.000002626 0.000001912 -0.000002079 16 1 -0.000000392 0.000000620 -0.000000193 17 1 -0.000000509 -0.000000735 -0.000000783 18 1 -0.000001343 -0.000000759 0.000000953 19 1 0.000000284 0.000000566 -0.000001902 20 8 0.000002362 -0.000001711 -0.000001890 21 8 0.000001206 0.000003085 0.000002322 22 1 -0.000001391 0.000000569 -0.000000264 23 1 0.000001483 -0.000000322 0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009057 RMS 0.000002213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004981 RMS 0.000000903 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R14 R7 D89 D91 D95 1 -0.56541 -0.56535 0.16959 -0.16958 -0.14496 D98 D87 D85 R23 D41 1 0.14494 0.11839 -0.11836 0.11436 0.11054 Angle between quadratic step and forces= 74.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009312 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R5 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R8 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R9 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R10 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R14 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R15 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 4.44075 0.00000 0.00000 0.00041 0.00041 4.44116 R18 4.44123 0.00000 0.00000 -0.00007 -0.00007 4.44116 R19 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R20 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R21 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R22 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A2 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A3 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A4 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A5 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A6 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A7 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A8 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A9 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A10 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A11 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A12 1.73932 0.00000 0.00000 -0.00009 -0.00009 1.73924 A13 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A14 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A15 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A20 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A21 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A22 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A23 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A24 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A25 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A26 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A27 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A28 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A29 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A30 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A31 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A32 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A33 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A36 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A37 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54414 A41 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A46 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A47 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A48 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A49 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A50 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A52 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A53 1.82402 0.00000 0.00000 -0.00004 -0.00004 1.82398 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 0.56900 0.00000 0.00000 0.00021 0.00021 0.56920 D2 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01200 D3 -1.22232 0.00000 0.00000 0.00014 0.00014 -1.22219 D4 2.74980 0.00000 0.00000 0.00024 0.00024 2.75003 D5 -0.83137 0.00000 0.00000 0.00020 0.00020 -0.83118 D6 0.95847 0.00000 0.00000 0.00016 0.00016 0.95864 D7 -1.53621 0.00000 0.00000 0.00024 0.00024 -1.53598 D8 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D9 2.95565 0.00000 0.00000 0.00017 0.00017 2.95581 D10 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D11 2.16031 0.00000 0.00000 -0.00032 -0.00032 2.16000 D12 -2.08887 0.00000 0.00000 -0.00031 -0.00031 -2.08918 D13 -2.15967 0.00000 0.00000 -0.00032 -0.00032 -2.15999 D14 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D15 2.03438 0.00000 0.00000 -0.00036 -0.00036 2.03402 D16 2.08950 0.00000 0.00000 -0.00032 -0.00032 2.08919 D17 -2.03364 0.00000 0.00000 -0.00036 -0.00036 -2.03401 D18 0.00037 0.00000 0.00000 -0.00036 -0.00036 0.00000 D19 -1.77152 0.00000 0.00000 0.00027 0.00027 -1.77124 D20 0.42000 0.00000 0.00000 0.00031 0.00031 0.42031 D21 2.49193 0.00000 0.00000 0.00030 0.00030 2.49223 D22 -0.60088 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D23 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D24 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99629 D25 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D26 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D27 -1.76008 0.00000 0.00000 0.00015 0.00015 -1.75993 D28 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D29 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D30 -0.90147 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D31 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D32 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D33 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D34 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D35 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87102 D36 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D39 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D42 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D43 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D44 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D45 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D46 1.75992 0.00000 0.00000 0.00001 0.00001 1.75993 D47 -0.56942 0.00000 0.00000 0.00021 0.00021 -0.56921 D48 -2.75027 0.00000 0.00000 0.00023 0.00023 -2.75004 D49 1.53573 0.00000 0.00000 0.00024 0.00024 1.53597 D50 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D51 0.83104 0.00000 0.00000 0.00014 0.00014 0.83118 D52 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D53 1.22207 0.00000 0.00000 0.00012 0.00012 1.22219 D54 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D55 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D56 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D57 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D58 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D59 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D60 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D61 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D62 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D63 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D64 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D65 -0.42048 0.00000 0.00000 0.00016 0.00016 -0.42032 D66 1.77111 0.00000 0.00000 0.00013 0.00013 1.77124 D67 -2.49239 0.00000 0.00000 0.00015 0.00015 -2.49224 D68 -0.45425 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D69 1.26806 0.00000 0.00000 -0.00029 -0.00029 1.26777 D70 0.45445 0.00000 0.00000 -0.00002 -0.00002 0.45443 D71 -1.26759 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D72 2.59450 0.00000 0.00000 0.00002 0.00002 2.59452 D73 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D74 -1.57648 0.00000 0.00000 0.00002 0.00002 -1.57646 D75 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D76 0.48230 0.00000 0.00000 0.00002 0.00002 0.48232 D77 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D78 -2.24087 0.00000 0.00000 -0.00004 -0.00004 -2.24092 D79 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D80 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D81 2.24088 0.00000 0.00000 0.00004 0.00004 2.24092 D82 -1.92724 0.00000 0.00000 0.00004 0.00004 -1.92720 D83 0.15836 0.00000 0.00000 0.00003 0.00003 0.15839 D84 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D85 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D86 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D87 1.76584 0.00000 0.00000 -0.00006 -0.00006 1.76579 D88 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D89 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50764 D90 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D91 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50765 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 -1.91003 0.00000 0.00000 0.00003 0.00003 -1.91001 D94 0.09890 0.00000 0.00000 0.00003 0.00003 0.09893 D95 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D96 1.90999 0.00000 0.00000 0.00001 0.00001 1.91001 D97 -0.09891 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D98 -2.69579 0.00000 0.00000 0.00000 0.00000 -2.69580 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.565443D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,15) 2.3157 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R14 R(5,14) 2.3155 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,23) 1.0989 -DE/DX = 0.0 ! ! R17 R(7,19) 2.3499 -DE/DX = 0.0 ! ! R18 R(12,19) 2.3502 -DE/DX = 0.0 ! ! R19 R(13,16) 1.098 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,20) 1.4244 -DE/DX = 0.0 ! ! R22 R(13,21) 1.4244 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3892 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0773 -DE/DX = 0.0 ! ! R25 R(14,20) 1.3929 -DE/DX = 0.0 ! ! R26 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R27 R(15,21) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7299 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4899 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.6879 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.6655 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.2795 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.6688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2528 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.5329 -DE/DX = 0.0 ! ! A9 A(1,2,15) 93.7165 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.2216 -DE/DX = 0.0 ! ! A11 A(3,2,15) 98.9689 -DE/DX = 0.0 ! ! A12 A(8,2,15) 99.6559 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.4544 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.2856 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.7792 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4535 -DE/DX = 0.0 ! ! A17 A(3,4,10) 119.7791 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.2863 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.2485 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.2229 -DE/DX = 0.0 ! ! A21 A(4,5,14) 98.9722 -DE/DX = 0.0 ! ! A22 A(6,5,11) 115.5325 -DE/DX = 0.0 ! ! A23 A(6,5,14) 93.7275 -DE/DX = 0.0 ! ! A24 A(11,5,14) 99.6492 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.7312 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.6644 -DE/DX = 0.0 ! ! A27 A(1,6,23) 109.2788 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.4941 -DE/DX = 0.0 ! ! A29 A(5,6,23) 107.6833 -DE/DX = 0.0 ! ! A30 A(12,6,23) 105.6695 -DE/DX = 0.0 ! ! A31 A(1,7,19) 123.5194 -DE/DX = 0.0 ! ! A32 A(6,12,19) 123.5051 -DE/DX = 0.0 ! ! A33 A(16,13,19) 110.0604 -DE/DX = 0.0 ! ! A34 A(16,13,20) 109.7874 -DE/DX = 0.0 ! ! A35 A(16,13,21) 109.7872 -DE/DX = 0.0 ! ! A36 A(19,13,20) 109.8869 -DE/DX = 0.0 ! ! A37 A(19,13,21) 109.8871 -DE/DX = 0.0 ! ! A38 A(20,13,21) 107.3904 -DE/DX = 0.0 ! ! A39 A(5,14,15) 106.8174 -DE/DX = 0.0 ! ! A40 A(5,14,17) 88.4757 -DE/DX = 0.0 ! ! A41 A(5,14,20) 106.8861 -DE/DX = 0.0 ! ! A42 A(15,14,17) 127.1113 -DE/DX = 0.0 ! ! A43 A(15,14,20) 108.993 -DE/DX = 0.0 ! ! A44 A(17,14,20) 114.2774 -DE/DX = 0.0 ! ! A45 A(2,15,14) 106.8152 -DE/DX = 0.0 ! ! A46 A(2,15,18) 88.4734 -DE/DX = 0.0 ! ! A47 A(2,15,21) 106.8889 -DE/DX = 0.0 ! ! A48 A(14,15,18) 127.1133 -DE/DX = 0.0 ! ! A49 A(14,15,21) 108.9919 -DE/DX = 0.0 ! ! A50 A(18,15,21) 114.2779 -DE/DX = 0.0 ! ! A51 A(7,19,12) 60.4795 -DE/DX = 0.0 ! ! A52 A(7,19,13) 104.4996 -DE/DX = 0.0 ! ! A53 A(12,19,13) 104.5088 -DE/DX = 0.0 ! ! A54 A(13,20,14) 106.8821 -DE/DX = 0.0 ! ! A55 A(13,21,15) 106.8825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.6012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.5848 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.034 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 157.5517 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -47.6342 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 54.9165 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -88.0186 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 66.7955 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 169.3462 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0156 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 123.7767 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -119.6832 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -123.7399 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0212 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 116.5614 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 119.7198 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -116.5191 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.021 -DE/DX = 0.0 ! ! D19 D(2,1,7,19) -101.5005 -DE/DX = 0.0 ! ! D20 D(6,1,7,19) 24.0645 -DE/DX = 0.0 ! ! D21 D(22,1,7,19) 142.777 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -34.4277 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 159.4824 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 171.6756 -DE/DX = 0.0 ! ! D25 D(8,2,3,9) 5.5857 -DE/DX = 0.0 ! ! D26 D(15,2,3,4) 65.2451 -DE/DX = 0.0 ! ! D27 D(15,2,3,9) -100.8449 -DE/DX = 0.0 ! ! D28 D(1,2,15,14) 64.9043 -DE/DX = 0.0 ! ! D29 D(1,2,15,18) -166.5957 -DE/DX = 0.0 ! ! D30 D(1,2,15,21) -51.6502 -DE/DX = 0.0 ! ! D31 D(3,2,15,14) -56.5205 -DE/DX = 0.0 ! ! D32 D(3,2,15,18) 71.9795 -DE/DX = 0.0 ! ! D33 D(3,2,15,21) -173.075 -DE/DX = 0.0 ! ! D34 D(8,2,15,14) -178.4035 -DE/DX = 0.0 ! ! D35 D(8,2,15,18) -49.9035 -DE/DX = 0.0 ! ! D36 D(8,2,15,21) 65.042 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0011 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -166.1602 -DE/DX = 0.0 ! ! D39 D(9,3,4,5) 166.1634 -DE/DX = 0.0 ! ! D40 D(9,3,4,10) 0.002 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 34.4337 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -171.6781 -DE/DX = 0.0 ! ! D43 D(3,4,5,14) -65.2531 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -159.4774 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) -5.5892 -DE/DX = 0.0 ! ! D46 D(10,4,5,14) 100.8358 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6256 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -157.5788 -DE/DX = 0.0 ! ! D49 D(4,5,6,23) 87.991 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 172.5681 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6149 -DE/DX = 0.0 ! ! D52 D(11,5,6,23) -66.8153 -DE/DX = 0.0 ! ! D53 D(14,5,6,1) 70.0194 -DE/DX = 0.0 ! ! D54 D(14,5,6,12) -54.9338 -DE/DX = 0.0 ! ! D55 D(14,5,6,23) -169.364 -DE/DX = 0.0 ! ! D56 D(4,5,14,15) 56.5245 -DE/DX = 0.0 ! ! D57 D(4,5,14,17) -71.9746 -DE/DX = 0.0 ! ! D58 D(4,5,14,20) 173.0799 -DE/DX = 0.0 ! ! D59 D(6,5,14,15) -64.8989 -DE/DX = 0.0 ! ! D60 D(6,5,14,17) 166.6019 -DE/DX = 0.0 ! ! D61 D(6,5,14,20) 51.6565 -DE/DX = 0.0 ! ! D62 D(11,5,14,15) 178.4079 -DE/DX = 0.0 ! ! D63 D(11,5,14,17) 49.9088 -DE/DX = 0.0 ! ! D64 D(11,5,14,20) -65.0366 -DE/DX = 0.0 ! ! D65 D(1,6,12,19) -24.0918 -DE/DX = 0.0 ! ! D66 D(5,6,12,19) 101.4771 -DE/DX = 0.0 ! ! D67 D(23,6,12,19) -142.8033 -DE/DX = 0.0 ! ! D68 D(1,7,19,12) -26.0268 -DE/DX = 0.0 ! ! D69 D(1,7,19,13) 72.6546 -DE/DX = 0.0 ! ! D70 D(6,12,19,7) 26.0383 -DE/DX = 0.0 ! ! D71 D(6,12,19,13) -72.6274 -DE/DX = 0.0 ! ! D72 D(16,13,19,7) 148.6542 -DE/DX = 0.0 ! ! D73 D(16,13,19,12) -148.6547 -DE/DX = 0.0 ! ! D74 D(20,13,19,7) -90.3254 -DE/DX = 0.0 ! ! D75 D(20,13,19,12) -27.6343 -DE/DX = 0.0 ! ! D76 D(21,13,19,7) 27.6339 -DE/DX = 0.0 ! ! D77 D(21,13,19,12) 90.325 -DE/DX = 0.0 ! ! D78 D(16,13,20,14) -128.3925 -DE/DX = 0.0 ! ! D79 D(19,13,20,14) 110.4231 -DE/DX = 0.0 ! ! D80 D(21,13,20,14) -9.0728 -DE/DX = 0.0 ! ! D81 D(16,13,21,15) 128.3929 -DE/DX = 0.0 ! ! D82 D(19,13,21,15) -110.4226 -DE/DX = 0.0 ! ! D83 D(20,13,21,15) 9.0731 -DE/DX = 0.0 ! ! D84 D(5,14,15,2) -0.0012 -DE/DX = 0.0 ! ! D85 D(5,14,15,18) -101.1739 -DE/DX = 0.0 ! ! D86 D(5,14,15,21) 115.148 -DE/DX = 0.0 ! ! D87 D(17,14,15,2) 101.1755 -DE/DX = 0.0 ! ! D88 D(17,14,15,18) 0.0027 -DE/DX = 0.0 ! ! D89 D(17,14,15,21) -143.6754 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) -115.1487 -DE/DX = 0.0 ! ! D91 D(20,14,15,18) 143.6786 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 0.0005 -DE/DX = 0.0 ! ! D93 D(5,14,20,13) -109.4368 -DE/DX = 0.0 ! ! D94 D(15,14,20,13) 5.6664 -DE/DX = 0.0 ! ! D95 D(17,14,20,13) 154.4542 -DE/DX = 0.0 ! ! D96 D(2,15,21,13) 109.4345 -DE/DX = 0.0 ! ! D97 D(14,15,21,13) -5.6671 -DE/DX = 0.0 ! ! D98 D(18,15,21,13) -154.4576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C9H12O2|TW2115|14- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7290538434,0.778309879,1.441 040352|C,-1.1757907831,1.3647875255,0.117387314|C,-2.118254608,0.70489 83025,-0.6565553583|C,-2.1185734902,-0.7028558571,-0.6575719596|C,-1.1 764209693,-1.364268113,0.1154383294|C,-0.7296212996,-0.7798669217,1.43 99913835|H,0.254077811,1.182234326,1.7065906719|H,-1.0732804332,2.4450 007803,0.0240823226|H,-2.6837303742,1.2460859337,-1.4126949676|H,-2.68 4267937,-1.2426933235,-1.4145135961|H,-1.0743969564,-2.4443958465,0.02 06319535|H,0.2531273804,-1.1848463268,1.7053641512|C,2.4314225959,-0.0 010206884,0.3350132587|C,0.7396136393,-0.6941678077,-0.9987263966|C,0. 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-0.00000136|||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:46:09 2017.